2-pentoxybenzoic acid;hydrochloride

C12H17ClO3 — CID 70416265

IUPAC2-pentoxybenzoic acid;hydrochloride
SMILESCCCCCOc1ccccc1C(=O)O.Cl
InChIInChI=1S/C12H16O3.ClH/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H
InChIKeyFTWGDGPSUZREQX-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.38
Rot. Bonds6

About 2-pentoxybenzoic acid;hydrochloride

2-pentoxybenzoic acid;hydrochloride (PubChem CID 70416265) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-pentoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-pentoxybenzoic acid;hydrochloride
PubChem CID70416265
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name2-pentoxybenzoic acid;hydrochloride
SMILESCCCCCOc1ccccc1C(=O)O.Cl
InChIInChI=1S/C12H16O3.ClH/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H
InChIKeyFTWGDGPSUZREQX-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-pentoxybenzoic acid;hydrochloride?
The IUPAC name of 2-pentoxybenzoic acid;hydrochloride (CID 70416265) is 2-pentoxybenzoic acid;hydrochloride.
What is the SMILES notation for 2-pentoxybenzoic acid;hydrochloride?
The canonical SMILES for 2-pentoxybenzoic acid;hydrochloride is CCCCCOc1ccccc1C(=O)O.Cl.
What is the InChIKey of 2-pentoxybenzoic acid;hydrochloride?
The InChIKey is FTWGDGPSUZREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.ClH/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H.
What are the key properties of 2-pentoxybenzoic acid;hydrochloride?
2-pentoxybenzoic acid;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxybenzoic acid;hydrochloride is sourced from PubChem (CID 70416265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).