octyl 2-[2-(2-methylphenyl)phenyl]propanoate

C24H32O2 — CID 174522332

IUPACoctyl 2-[2-(2-methylphenyl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)C(C)c1ccccc1-c1ccccc1C
InChIInChI=1S/C24H32O2/c1-4-5-6-7-8-13-18-26-24(25)20(3)22-16-11-12-17-23(22)21-15-10-9-14-19(21)2/h9-12,14-17,20H,4-8,13,18H2,1-3H3
InChIKeyOUYAXCGXIBWYEN-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.67
Rot. Bonds10

About octyl 2-[2-(2-methylphenyl)phenyl]propanoate

octyl 2-[2-(2-methylphenyl)phenyl]propanoate (PubChem CID 174522332) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is octyl 2-[2-(2-methylphenyl)phenyl]propanoate.

Molecular Properties

Compound Nameoctyl 2-[2-(2-methylphenyl)phenyl]propanoate
PubChem CID174522332
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Nameoctyl 2-[2-(2-methylphenyl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)C(C)c1ccccc1-c1ccccc1C
InChIInChI=1S/C24H32O2/c1-4-5-6-7-8-13-18-26-24(25)20(3)22-16-11-12-17-23(22)21-15-10-9-14-19(21)2/h9-12,14-17,20H,4-8,13,18H2,1-3H3
InChIKeyOUYAXCGXIBWYEN-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-2-phenylpropanoate
CID 70845237
2-heptylundecyl 2-(2-methylphenyl)propanoate
CID 140794907
butyl 2-fluoro-2-(2-methylphenyl)acetate
CID 168864548
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
tridecyl 2-methylbenzoate
CID 530568
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
1-(2-methylphenyl)-2-octoxyethanamine
CID 43127875
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate
CID 139331739

Frequently Asked Questions

What is the IUPAC name of octyl 2-[2-(2-methylphenyl)phenyl]propanoate?
The IUPAC name of octyl 2-[2-(2-methylphenyl)phenyl]propanoate (CID 174522332) is octyl 2-[2-(2-methylphenyl)phenyl]propanoate.
What is the SMILES notation for octyl 2-[2-(2-methylphenyl)phenyl]propanoate?
The canonical SMILES for octyl 2-[2-(2-methylphenyl)phenyl]propanoate is CCCCCCCCOC(=O)C(C)c1ccccc1-c1ccccc1C.
What is the InChIKey of octyl 2-[2-(2-methylphenyl)phenyl]propanoate?
The InChIKey is OUYAXCGXIBWYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-4-5-6-7-8-13-18-26-24(25)20(3)22-16-11-12-17-23(22)21-15-10-9-14-19(21)2/h9-12,14-17,20H,4-8,13,18H2,1-3H3.
What are the key properties of octyl 2-[2-(2-methylphenyl)phenyl]propanoate?
octyl 2-[2-(2-methylphenyl)phenyl]propanoate has a molecular weight of 352.52 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-(2-methylphenyl)phenyl]propanoate is sourced from PubChem (CID 174522332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).