pentadecan-2-yl 3-methylbenzoate

C23H38O2 — CID 531573

IUPACpentadecan-2-yl 3-methylbenzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-21(3)25-23(24)22-18-15-16-20(2)19-22/h15-16,18-19,21H,4-14,17H2,1-3H3
InChIKeyGGBSIQYFHXYVBV-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.24
Rot. Bonds14

About pentadecan-2-yl 3-methylbenzoate

pentadecan-2-yl 3-methylbenzoate (PubChem CID 531573) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is pentadecan-2-yl 3-methylbenzoate.

Molecular Properties

Compound Namepentadecan-2-yl 3-methylbenzoate
PubChem CID531573
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Namepentadecan-2-yl 3-methylbenzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-21(3)25-23(24)22-18-15-16-20(2)19-22/h15-16,18-19,21H,4-14,17H2,1-3H3
InChIKeyGGBSIQYFHXYVBV-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.24
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

bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
tridecan-5-yl 3-methylbenzoate
CID 531568
tetradecan-4-yl 3-methylbenzoate
CID 531571
pentadecan-2-yl 3-fluorobenzoate
CID 579150
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596

Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yl 3-methylbenzoate?
The IUPAC name of pentadecan-2-yl 3-methylbenzoate (CID 531573) is pentadecan-2-yl 3-methylbenzoate.
What is the SMILES notation for pentadecan-2-yl 3-methylbenzoate?
The canonical SMILES for pentadecan-2-yl 3-methylbenzoate is CCCCCCCCCCCCCC(C)OC(=O)c1cccc(C)c1.
What is the InChIKey of pentadecan-2-yl 3-methylbenzoate?
The InChIKey is GGBSIQYFHXYVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-21(3)25-23(24)22-18-15-16-20(2)19-22/h15-16,18-19,21H,4-14,17H2,1-3H3.
What are the key properties of pentadecan-2-yl 3-methylbenzoate?
pentadecan-2-yl 3-methylbenzoate has a molecular weight of 346.56 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl 3-methylbenzoate is sourced from PubChem (CID 531573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).