decan-4-yl benzoate

C17H26O2 — CID 13141769

IUPACdecan-4-yl benzoate
SMILESCCCCCCC(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-6-10-14-16(11-4-2)19-17(18)15-12-8-7-9-13-15/h7-9,12-13,16H,3-6,10-11,14H2,1-2H3
InChIKeyNKCLRAOPRANQDM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.98
Rot. Bonds9

About decan-4-yl benzoate

decan-4-yl benzoate (PubChem CID 13141769) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is decan-4-yl benzoate.

Molecular Properties

Compound Namedecan-4-yl benzoate
PubChem CID13141769
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namedecan-4-yl benzoate
SMILESCCCCCCC(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-6-10-14-16(11-4-2)19-17(18)15-12-8-7-9-13-15/h7-9,12-13,16H,3-6,10-11,14H2,1-2H3
InChIKeyNKCLRAOPRANQDM-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.98
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

octan-3-yl benzoate
CID 12820016
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
tetradecan-4-yl 3-methylbenzoate
CID 531571
1-hydroxydecyl benzoate
CID 54112556
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
tridecan-5-yl 4-bromobenzoate
CID 603242
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566

Frequently Asked Questions

What is the IUPAC name of decan-4-yl benzoate?
The IUPAC name of decan-4-yl benzoate (CID 13141769) is decan-4-yl benzoate.
What is the SMILES notation for decan-4-yl benzoate?
The canonical SMILES for decan-4-yl benzoate is CCCCCCC(CCC)OC(=O)c1ccccc1.
What is the InChIKey of decan-4-yl benzoate?
The InChIKey is NKCLRAOPRANQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-10-14-16(11-4-2)19-17(18)15-12-8-7-9-13-15/h7-9,12-13,16H,3-6,10-11,14H2,1-2H3.
What are the key properties of decan-4-yl benzoate?
decan-4-yl benzoate has a molecular weight of 262.39 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl benzoate is sourced from PubChem (CID 13141769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).