tridecan-5-yl 3-methylbenzoate

C21H34O2 — CID 531568

IUPACtridecan-5-yl 3-methylbenzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cccc(C)c1
InChIInChI=1S/C21H34O2/c1-4-6-8-9-10-11-16-20(15-7-5-2)23-21(22)19-14-12-13-18(3)17-19/h12-14,17,20H,4-11,15-16H2,1-3H3
InChIKeyKZDTYRPDDULJLX-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.46
Rot. Bonds12

About tridecan-5-yl 3-methylbenzoate

tridecan-5-yl 3-methylbenzoate (PubChem CID 531568) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is tridecan-5-yl 3-methylbenzoate.

Molecular Properties

Compound Nametridecan-5-yl 3-methylbenzoate
PubChem CID531568
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nametridecan-5-yl 3-methylbenzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cccc(C)c1
InChIInChI=1S/C21H34O2/c1-4-6-8-9-10-11-16-20(15-7-5-2)23-21(22)19-14-12-13-18(3)17-19/h12-14,17,20H,4-11,15-16H2,1-3H3
InChIKeyKZDTYRPDDULJLX-UHFFFAOYSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.46
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

tetradecan-4-yl 3-methylbenzoate
CID 531571
pentadecan-2-yl 3-methylbenzoate
CID 531573
pentadecan-5-yl 3-bromobenzoate
CID 603295
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
decan-4-yl benzoate
CID 13141769
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
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

Frequently Asked Questions

What is the IUPAC name of tridecan-5-yl 3-methylbenzoate?
The IUPAC name of tridecan-5-yl 3-methylbenzoate (CID 531568) is tridecan-5-yl 3-methylbenzoate.
What is the SMILES notation for tridecan-5-yl 3-methylbenzoate?
The canonical SMILES for tridecan-5-yl 3-methylbenzoate is CCCCCCCCC(CCCC)OC(=O)c1cccc(C)c1.
What is the InChIKey of tridecan-5-yl 3-methylbenzoate?
The InChIKey is KZDTYRPDDULJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-6-8-9-10-11-16-20(15-7-5-2)23-21(22)19-14-12-13-18(3)17-19/h12-14,17,20H,4-11,15-16H2,1-3H3.
What are the key properties of tridecan-5-yl 3-methylbenzoate?
tridecan-5-yl 3-methylbenzoate has a molecular weight of 318.50 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-5-yl 3-methylbenzoate is sourced from PubChem (CID 531568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).