benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol

C31H48O6 — CID 86084413

IUPACbenzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
SMILESCCC(O)C(CCC(C)C)C(CCC(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C17H36O2.2C7H6O2/c1-7-17(19)16(11-9-13(4)5)15(14(6)18)10-8-12(2)3;2*8-7(9)6-4-2-1-3-5-6/h12-19H,7-11H2,1-6H3;2*1-5H,(H,8,9)
InChIKeyMWLZHCAPDXQAMH-UHFFFAOYSA-N
MW516.72 g/mol
LogP7.01
Rot. Bonds12

About benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol

benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol (PubChem CID 86084413) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol.

Molecular Properties

Compound Namebenzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
PubChem CID86084413
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Namebenzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
SMILESCCC(O)C(CCC(C)C)C(CCC(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C17H36O2.2C7H6O2/c1-7-17(19)16(11-9-13(4)5)15(14(6)18)10-8-12(2)3;2*8-7(9)6-4-2-1-3-5-6/h12-19H,7-11H2,1-6H3;2*1-5H,(H,8,9)
InChIKeyMWLZHCAPDXQAMH-UHFFFAOYSA-N
XLogP7.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742
benzoic acid;2,6-dimethylnonane-3,7-diol
CID 174428365
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
CID 86084308
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
benzoic acid;butane-1,3-diol
CID 66626965
3,4-dibenzylheptane-2,5-diol
CID 86084391
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;16-methylheptadecanoic acid
CID 70376477

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol?
The IUPAC name of benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol (CID 86084413) is benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol.
What is the SMILES notation for benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol?
The canonical SMILES for benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol is CCC(O)C(CCC(C)C)C(CCC(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol?
The InChIKey is MWLZHCAPDXQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2.2C7H6O2/c1-7-17(19)16(11-9-13(4)5)15(14(6)18)10-8-12(2)3;2*8-7(9)6-4-2-1-3-5-6/h12-19H,7-11H2,1-6H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol?
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol has a molecular weight of 516.72 g/mol, XLogP of 7.01, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol is sourced from PubChem (CID 86084413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).