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101226-86-2 | 2-Heptenoic acid, 7-hydroxy-2-methyl-, methyl ester, (E)- (9CI)
CAS No: 101226-86-2 Catalog No: AG00040N MDL No:
Product Description
Catalog Number:
AG00040N
Chemical Name:
2-Heptenoic acid, 7-hydroxy-2-methyl-, methyl ester, (E)- (9CI)
CAS Number:
101226-86-2
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
methyl 7-hydroxy-2-methylhept-2-enoate
InChI:
InChI=1S/C9H16O3/c1-8(9(11)12-2)6-4-3-5-7-10/h6,10H,3-5,7H2,1-2H3
InChI Key:
FZWVNKMOHBYPIH-UHFFFAOYSA-N
SMILES:
C/C(=C\CCCCO)/C(=O)OC
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.2
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