tetradecan-4-yl 2-chlorobenzoate

C21H33ClO2 — CID 531605

IUPACtetradecan-4-yl 2-chlorobenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H33ClO2/c1-3-5-6-7-8-9-10-11-15-18(14-4-2)24-21(23)19-16-12-13-17-20(19)22/h12-13,16-18H,3-11,14-15H2,1-2H3
InChIKeyYCRAQMYJTQYHQF-UHFFFAOYSA-N
MW352.95 g/mol
LogP7.20
Rot. Bonds13

About tetradecan-4-yl 2-chlorobenzoate

tetradecan-4-yl 2-chlorobenzoate (PubChem CID 531605) has the molecular formula C21H33ClO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is tetradecan-4-yl 2-chlorobenzoate.

Molecular Properties

Compound Nametetradecan-4-yl 2-chlorobenzoate
PubChem CID531605
Molecular FormulaC21H33ClO2
Molecular Weight352.95 g/mol
Exact Mass352.22
IUPAC Nametetradecan-4-yl 2-chlorobenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H33ClO2/c1-3-5-6-7-8-9-10-11-15-18(14-4-2)24-21(23)19-16-12-13-17-20(19)22/h12-13,16-18H,3-11,14-15H2,1-2H3
InChIKeyYCRAQMYJTQYHQF-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.95
LogP ≤ 57.20
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

pentadecan-6-yl 2-chlorobenzoate
CID 531611
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
dodecan-6-yl 3-chloro-2-fluorobenzoate
CID 91722717
tetradecan-4-yl 2-methoxybenzoate
CID 531550
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 2-methylbenzoate
CID 531583
decan-4-yl benzoate
CID 13141769
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-5-yl 2-methoxybenzoate
CID 531554

Frequently Asked Questions

What is the IUPAC name of tetradecan-4-yl 2-chlorobenzoate?
The IUPAC name of tetradecan-4-yl 2-chlorobenzoate (CID 531605) is tetradecan-4-yl 2-chlorobenzoate.
What is the SMILES notation for tetradecan-4-yl 2-chlorobenzoate?
The canonical SMILES for tetradecan-4-yl 2-chlorobenzoate is CCCCCCCCCCC(CCC)OC(=O)c1ccccc1Cl.
What is the InChIKey of tetradecan-4-yl 2-chlorobenzoate?
The InChIKey is YCRAQMYJTQYHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO2/c1-3-5-6-7-8-9-10-11-15-18(14-4-2)24-21(23)19-16-12-13-17-20(19)22/h12-13,16-18H,3-11,14-15H2,1-2H3.
What are the key properties of tetradecan-4-yl 2-chlorobenzoate?
tetradecan-4-yl 2-chlorobenzoate has a molecular weight of 352.95 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-4-yl 2-chlorobenzoate is sourced from PubChem (CID 531605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).