2-butoxybenzene-1,3,5-tricarboxylic acid

C13H14O7 — CID 71032660

IUPAC2-butoxybenzene-1,3,5-tricarboxylic acid
SMILESCCCCOc1c(C(=O)O)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H14O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPXOGLMHUTFGWPQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.96
Rot. Bonds7

About 2-butoxybenzene-1,3,5-tricarboxylic acid

2-butoxybenzene-1,3,5-tricarboxylic acid (PubChem CID 71032660) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-butoxybenzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name2-butoxybenzene-1,3,5-tricarboxylic acid
PubChem CID71032660
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name2-butoxybenzene-1,3,5-tricarboxylic acid
SMILESCCCCOc1c(C(=O)O)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H14O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPXOGLMHUTFGWPQ-UHFFFAOYSA-N
XLogP1.96
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxybenzene-1,3,5-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-pentoxyterephthalic acid
CID 86182031
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
2-octadecoxyterephthalic acid
CID 142668937
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-butoxy-3-fluorobenzoic acid
CID 62648647

Frequently Asked Questions

What is the IUPAC name of 2-butoxybenzene-1,3,5-tricarboxylic acid?
The IUPAC name of 2-butoxybenzene-1,3,5-tricarboxylic acid (CID 71032660) is 2-butoxybenzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 2-butoxybenzene-1,3,5-tricarboxylic acid?
The canonical SMILES for 2-butoxybenzene-1,3,5-tricarboxylic acid is CCCCOc1c(C(=O)O)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 2-butoxybenzene-1,3,5-tricarboxylic acid?
The InChIKey is PXOGLMHUTFGWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-butoxybenzene-1,3,5-tricarboxylic acid?
2-butoxybenzene-1,3,5-tricarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybenzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 71032660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).