2-butoxycarbonyloxybenzoic acid

C12H14O5 — CID 30232

IUPAC2-butoxycarbonyloxybenzoic acid
SMILESCCCCOC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-3-8-16-12(15)17-10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYTMGZSYPRSRQAU-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.70
Rot. Bonds5

About 2-butoxycarbonyloxybenzoic acid

2-butoxycarbonyloxybenzoic acid (PubChem CID 30232) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-butoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name2-butoxycarbonyloxybenzoic acid
PubChem CID30232
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-butoxycarbonyloxybenzoic acid
SMILESCCCCOC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-3-8-16-12(15)17-10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYTMGZSYPRSRQAU-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxycarbonyloxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyloxybenzoic acid?
The IUPAC name of 2-butoxycarbonyloxybenzoic acid (CID 30232) is 2-butoxycarbonyloxybenzoic acid.
What is the SMILES notation for 2-butoxycarbonyloxybenzoic acid?
The canonical SMILES for 2-butoxycarbonyloxybenzoic acid is CCCCOC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-butoxycarbonyloxybenzoic acid?
The InChIKey is YTMGZSYPRSRQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-3-8-16-12(15)17-10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 2-butoxycarbonyloxybenzoic acid?
2-butoxycarbonyloxybenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyloxybenzoic acid is sourced from PubChem (CID 30232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).