tetradecan-4-yl 3-methylbenzoate

C22H36O2 — CID 531571

IUPACtetradecan-4-yl 3-methylbenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1cccc(C)c1
InChIInChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-21(14-5-2)24-22(23)20-16-13-15-19(3)18-20/h13,15-16,18,21H,4-12,14,17H2,1-3H3
InChIKeyCQSDHNDMLCYZLD-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.85
Rot. Bonds13

About tetradecan-4-yl 3-methylbenzoate

tetradecan-4-yl 3-methylbenzoate (PubChem CID 531571) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is tetradecan-4-yl 3-methylbenzoate.

Molecular Properties

Compound Nametetradecan-4-yl 3-methylbenzoate
PubChem CID531571
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nametetradecan-4-yl 3-methylbenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1cccc(C)c1
InChIInChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-21(14-5-2)24-22(23)20-16-13-15-19(3)18-20/h13,15-16,18,21H,4-12,14,17H2,1-3H3
InChIKeyCQSDHNDMLCYZLD-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.85
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

tridecan-5-yl 3-methylbenzoate
CID 531568
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
pentadecan-2-yl 3-methylbenzoate
CID 531573
decan-4-yl benzoate
CID 13141769
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
pentadecan-5-yl 3-bromobenzoate
CID 603295
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554
heptadecyl 3-methylbenzoate
CID 530478
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
2-hydroxy-1-(3-methylphenyl)nonan-1-one
CID 70534540

Frequently Asked Questions

What is the IUPAC name of tetradecan-4-yl 3-methylbenzoate?
The IUPAC name of tetradecan-4-yl 3-methylbenzoate (CID 531571) is tetradecan-4-yl 3-methylbenzoate.
What is the SMILES notation for tetradecan-4-yl 3-methylbenzoate?
The canonical SMILES for tetradecan-4-yl 3-methylbenzoate is CCCCCCCCCCC(CCC)OC(=O)c1cccc(C)c1.
What is the InChIKey of tetradecan-4-yl 3-methylbenzoate?
The InChIKey is CQSDHNDMLCYZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-21(14-5-2)24-22(23)20-16-13-15-19(3)18-20/h13,15-16,18,21H,4-12,14,17H2,1-3H3.
What are the key properties of tetradecan-4-yl 3-methylbenzoate?
tetradecan-4-yl 3-methylbenzoate has a molecular weight of 332.53 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-4-yl 3-methylbenzoate is sourced from PubChem (CID 531571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).