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149885-09-6 | 4-Pentynoic acid, 2-methyl-3-[(1R)-1-(phenylmethoxy)ethyl]-, (2S,3S)-
CAS No: 149885-09-6 Catalog No: AG001M33 MDL No:
Product Description
Catalog Number:
AG001M33
Chemical Name:
4-Pentynoic acid, 2-methyl-3-[(1R)-1-(phenylmethoxy)ethyl]-, (2S,3S)-
CAS Number:
149885-09-6
Molecular Formula:
C15H18O3
Molecular Weight:
246.3016
IUPAC Name:
(2S,3S)-2-methyl-3-[(1R)-1-phenylmethoxyethyl]pent-4-ynoic acid
InChI:
InChI=1S/C15H18O3/c1-4-14(11(2)15(16)17)12(3)18-10-13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H,16,17)/t11-,12+,14+/m0/s1
InChI Key:
FZSVTYBIKZPRKT-OUCADQQQSA-N
SMILES:
C[C@H]([C@@H]([C@@H](C(=O)O)C)C#C)OCc1ccccc1
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
246.126g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.306g/mol
Monoisotopic Mass:
246.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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