2-benzyl-2-decyl-4-methylhexadecanoic acid

C34H60O2 — CID 170305051

IUPAC2-benzyl-2-decyl-4-methylhexadecanoic acid
SMILESCCCCCCCCCCCCC(C)CC(CCCCCCCCCC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H60O2/c1-4-6-8-10-12-14-15-16-18-21-25-31(3)29-34(33(35)36,30-32-26-22-20-23-27-32)28-24-19-17-13-11-9-7-5-2/h20,22-23,26-27,31H,4-19,21,24-25,28-30H2,1-3H3,(H,35,36)
InChIKeyUNEVTYWURVQPCA-UHFFFAOYSA-N
MW500.85 g/mol
LogP11.17
Rot. Bonds25

About 2-benzyl-2-decyl-4-methylhexadecanoic acid

2-benzyl-2-decyl-4-methylhexadecanoic acid (PubChem CID 170305051) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is 2-benzyl-2-decyl-4-methylhexadecanoic acid.

Molecular Properties

Compound Name2-benzyl-2-decyl-4-methylhexadecanoic acid
PubChem CID170305051
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name2-benzyl-2-decyl-4-methylhexadecanoic acid
SMILESCCCCCCCCCCCCC(C)CC(CCCCCCCCCC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H60O2/c1-4-6-8-10-12-14-15-16-18-21-25-31(3)29-34(33(35)36,30-32-26-22-20-23-27-32)28-24-19-17-13-11-9-7-5-2/h20,22-23,26-27,31H,4-19,21,24-25,28-30H2,1-3H3,(H,35,36)
InChIKeyUNEVTYWURVQPCA-UHFFFAOYSA-N
XLogP11.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dibenzyltetradecanoic acid
CID 174897332
2-butyl-2-(2-methyloctyl)tetradecanoic acid
CID 170305090
2-butyl-2-ethyl-4-methyldecanoic acid
CID 170305038
3-benzyl-3-decyltridecan-2-one
CID 21201320
2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
CID 67739535
2-benzyl-2-pentylpropanedioic acid
CID 141045476
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
8-benzylpentadecan-8-ol
CID 13016086
2,2-dibenzylnonanedioic acid
CID 54417441
2,6,6-trimethylnonadecylbenzene
CID 57171875
2-benzyl-8-methyl-2-phenylnonanoic acid
CID 154389519
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-decyl-4-methylhexadecanoic acid?
The IUPAC name of 2-benzyl-2-decyl-4-methylhexadecanoic acid (CID 170305051) is 2-benzyl-2-decyl-4-methylhexadecanoic acid.
What is the SMILES notation for 2-benzyl-2-decyl-4-methylhexadecanoic acid?
The canonical SMILES for 2-benzyl-2-decyl-4-methylhexadecanoic acid is CCCCCCCCCCCCC(C)CC(CCCCCCCCCC)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-decyl-4-methylhexadecanoic acid?
The InChIKey is UNEVTYWURVQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O2/c1-4-6-8-10-12-14-15-16-18-21-25-31(3)29-34(33(35)36,30-32-26-22-20-23-27-32)28-24-19-17-13-11-9-7-5-2/h20,22-23,26-27,31H,4-19,21,24-25,28-30H2,1-3H3,(H,35,36).
What are the key properties of 2-benzyl-2-decyl-4-methylhexadecanoic acid?
2-benzyl-2-decyl-4-methylhexadecanoic acid has a molecular weight of 500.85 g/mol, XLogP of 11.17, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-decyl-4-methylhexadecanoic acid is sourced from PubChem (CID 170305051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).