tetradecan-5-yl 2-methylbenzoate

C22H36O2 — CID 531583

IUPACtetradecan-5-yl 2-methylbenzoate
SMILESCCCCCCCCCC(CCCC)OC(=O)c1ccccc1C
InChIInChI=1S/C22H36O2/c1-4-6-8-9-10-11-12-17-20(16-7-5-2)24-22(23)21-18-14-13-15-19(21)3/h13-15,18,20H,4-12,16-17H2,1-3H3
InChIKeyOELYLNAYLYJGSC-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.85
Rot. Bonds13

About tetradecan-5-yl 2-methylbenzoate

tetradecan-5-yl 2-methylbenzoate (PubChem CID 531583) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is tetradecan-5-yl 2-methylbenzoate.

Molecular Properties

Compound Nametetradecan-5-yl 2-methylbenzoate
PubChem CID531583
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nametetradecan-5-yl 2-methylbenzoate
SMILESCCCCCCCCCC(CCCC)OC(=O)c1ccccc1C
InChIInChI=1S/C22H36O2/c1-4-6-8-9-10-11-12-17-20(16-7-5-2)24-22(23)21-18-14-13-15-19(21)3/h13-15,18,20H,4-12,16-17H2,1-3H3
InChIKeyOELYLNAYLYJGSC-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

ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
tetradecan-4-yl 2-methoxybenzoate
CID 531550
undecan-5-yl 1H-indole-3-carboxylate
CID 151684250

Frequently Asked Questions

What is the IUPAC name of tetradecan-5-yl 2-methylbenzoate?
The IUPAC name of tetradecan-5-yl 2-methylbenzoate (CID 531583) is tetradecan-5-yl 2-methylbenzoate.
What is the SMILES notation for tetradecan-5-yl 2-methylbenzoate?
The canonical SMILES for tetradecan-5-yl 2-methylbenzoate is CCCCCCCCCC(CCCC)OC(=O)c1ccccc1C.
What is the InChIKey of tetradecan-5-yl 2-methylbenzoate?
The InChIKey is OELYLNAYLYJGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-6-8-9-10-11-12-17-20(16-7-5-2)24-22(23)21-18-14-13-15-19(21)3/h13-15,18,20H,4-12,16-17H2,1-3H3.
What are the key properties of tetradecan-5-yl 2-methylbenzoate?
tetradecan-5-yl 2-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-5-yl 2-methylbenzoate is sourced from PubChem (CID 531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).