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1577-16-8 | 4-Octenedioic acid, 4-chloro-2,7-bis(3-methylbutyl)-
CAS No: 1577-16-8 Catalog No: AG001PMR MDL No:
Product Description
Catalog Number:
AG001PMR
Chemical Name:
4-Octenedioic acid, 4-chloro-2,7-bis(3-methylbutyl)-
CAS Number:
1577-16-8
Molecular Formula:
C18H31ClO4
Molecular Weight:
346.8893
IUPAC Name:
4-chloro-2,7-bis(3-methylbutyl)oct-4-enedioic acid
InChI:
InChI=1S/C18H31ClO4/c1-12(2)5-7-14(17(20)21)9-10-16(19)11-15(18(22)23)8-6-13(3)4/h10,12-15H,5-9,11H2,1-4H3,(H,20,21)(H,22,23)
InChI Key:
HCMLYWBFIIAMOZ-UHFFFAOYSA-N
SMILES:
CC(CCC(C(=O)O)CC=C(CC(C(=O)O)CCC(C)C)Cl)C
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.191g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.892g/mol
Monoisotopic Mass:
346.191g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
5.4
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