4-decanoyloxybenzoic acid

C17H24O4 — CID 3608562

IUPAC4-decanoyloxybenzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
InChIKeyQTMHHQFADWIZCP-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.43
Rot. Bonds10

About 4-decanoyloxybenzoic acid

4-decanoyloxybenzoic acid (PubChem CID 3608562) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-decanoyloxybenzoic acid.

Molecular Properties

Compound Name4-decanoyloxybenzoic acid
PubChem CID3608562
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-decanoyloxybenzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
InChIKeyQTMHHQFADWIZCP-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-decanoyloxybenzoic acid?
The IUPAC name of 4-decanoyloxybenzoic acid (CID 3608562) is 4-decanoyloxybenzoic acid.
What is the SMILES notation for 4-decanoyloxybenzoic acid?
The canonical SMILES for 4-decanoyloxybenzoic acid is CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-decanoyloxybenzoic acid?
The InChIKey is QTMHHQFADWIZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20).
What are the key properties of 4-decanoyloxybenzoic acid?
4-decanoyloxybenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxybenzoic acid is sourced from PubChem (CID 3608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).