4-hexanoyloxybenzoic acid;hydrochloride

C13H17ClO4 — CID 70518034

IUPAC4-hexanoyloxybenzoic acid;hydrochloride
SMILESCCCCCC(=O)Oc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H16O4.ClH/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16;/h6-9H,2-5H2,1H3,(H,15,16);1H
InChIKeyPDTLZQCZGDKPRH-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.29
Rot. Bonds6

About 4-hexanoyloxybenzoic acid;hydrochloride

4-hexanoyloxybenzoic acid;hydrochloride (PubChem CID 70518034) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-hexanoyloxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-hexanoyloxybenzoic acid;hydrochloride
PubChem CID70518034
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-hexanoyloxybenzoic acid;hydrochloride
SMILESCCCCCC(=O)Oc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H16O4.ClH/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16;/h6-9H,2-5H2,1H3,(H,15,16);1H
InChIKeyPDTLZQCZGDKPRH-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.29
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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Related Compounds

sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-pentanoyloxybenzoic acid
CID 22756882
(4-acetylphenyl) hexanoate
CID 12627444
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of 4-hexanoyloxybenzoic acid;hydrochloride?
The IUPAC name of 4-hexanoyloxybenzoic acid;hydrochloride (CID 70518034) is 4-hexanoyloxybenzoic acid;hydrochloride.
What is the SMILES notation for 4-hexanoyloxybenzoic acid;hydrochloride?
The canonical SMILES for 4-hexanoyloxybenzoic acid;hydrochloride is CCCCCC(=O)Oc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-hexanoyloxybenzoic acid;hydrochloride?
The InChIKey is PDTLZQCZGDKPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.ClH/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16;/h6-9H,2-5H2,1H3,(H,15,16);1H.
What are the key properties of 4-hexanoyloxybenzoic acid;hydrochloride?
4-hexanoyloxybenzoic acid;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyloxybenzoic acid;hydrochloride is sourced from PubChem (CID 70518034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).