4-propyloctadecanoyl benzoate

C28H46O3 — CID 91015338

IUPAC4-propyloctadecanoyl benzoate
SMILESCCCCCCCCCCCCCCC(CCC)CCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C28H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-20-25(19-4-2)23-24-27(29)31-28(30)26-21-17-15-18-22-26/h15,17-18,21-22,25H,3-14,16,19-20,23-24H2,1-2H3
InChIKeyGMOVQEMWBAWWRH-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.66
Rot. Bonds19

About 4-propyloctadecanoyl benzoate

4-propyloctadecanoyl benzoate (PubChem CID 91015338) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 4-propyloctadecanoyl benzoate.

Molecular Properties

Compound Name4-propyloctadecanoyl benzoate
PubChem CID91015338
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name4-propyloctadecanoyl benzoate
SMILESCCCCCCCCCCCCCCC(CCC)CCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C28H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-20-25(19-4-2)23-24-27(29)31-28(30)26-21-17-15-18-22-26/h15,17-18,21-22,25H,3-14,16,19-20,23-24H2,1-2H3
InChIKeyGMOVQEMWBAWWRH-UHFFFAOYSA-N
XLogP8.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
phenyl 4-hexyldodecanoate
CID 130176668
3-hexylundecyl benzoate
CID 134363944
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
dibenzoyl octanedioate
CID 175475842
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
decan-4-yl benzoate
CID 13141769
non-1-en-2-yl benzoate
CID 18421349
1-hydroxydecyl benzoate
CID 54112556
octadecanoyl 18-octyltriacontanoate
CID 87077721

Frequently Asked Questions

What is the IUPAC name of 4-propyloctadecanoyl benzoate?
The IUPAC name of 4-propyloctadecanoyl benzoate (CID 91015338) is 4-propyloctadecanoyl benzoate.
What is the SMILES notation for 4-propyloctadecanoyl benzoate?
The canonical SMILES for 4-propyloctadecanoyl benzoate is CCCCCCCCCCCCCCC(CCC)CCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of 4-propyloctadecanoyl benzoate?
The InChIKey is GMOVQEMWBAWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-20-25(19-4-2)23-24-27(29)31-28(30)26-21-17-15-18-22-26/h15,17-18,21-22,25H,3-14,16,19-20,23-24H2,1-2H3.
What are the key properties of 4-propyloctadecanoyl benzoate?
4-propyloctadecanoyl benzoate has a molecular weight of 430.67 g/mol, XLogP of 8.66, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyloctadecanoyl benzoate is sourced from PubChem (CID 91015338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).