tridecyl 2-methylbenzoate

C21H34O2 — CID 530568

IUPACtridecyl 2-methylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyMMJDBBMEDIQQKC-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.46
Rot. Bonds13

About tridecyl 2-methylbenzoate

tridecyl 2-methylbenzoate (PubChem CID 530568) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is tridecyl 2-methylbenzoate.

Molecular Properties

Compound Nametridecyl 2-methylbenzoate
PubChem CID530568
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nametridecyl 2-methylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyMMJDBBMEDIQQKC-UHFFFAOYSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
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

2-nonoxyethyl 2-methylbenzoate
CID 140608638
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-methylbenzoate?
The IUPAC name of tridecyl 2-methylbenzoate (CID 530568) is tridecyl 2-methylbenzoate.
What is the SMILES notation for tridecyl 2-methylbenzoate?
The canonical SMILES for tridecyl 2-methylbenzoate is CCCCCCCCCCCCCOC(=O)c1ccccc1C.
What is the InChIKey of tridecyl 2-methylbenzoate?
The InChIKey is MMJDBBMEDIQQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3.
What are the key properties of tridecyl 2-methylbenzoate?
tridecyl 2-methylbenzoate has a molecular weight of 318.50 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-methylbenzoate is sourced from PubChem (CID 530568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).