2-butoxy-4-ethylbenzoic acid

C13H18O3 — CID 174580616

IUPAC2-butoxy-4-ethylbenzoic acid
SMILESCCCCOc1cc(CC)ccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-3-5-8-16-12-9-10(4-2)6-7-11(12)13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyGRXRJRCVQGVARO-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds6

About 2-butoxy-4-ethylbenzoic acid

2-butoxy-4-ethylbenzoic acid (PubChem CID 174580616) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-butoxy-4-ethylbenzoic acid.

Molecular Properties

Compound Name2-butoxy-4-ethylbenzoic acid
PubChem CID174580616
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-butoxy-4-ethylbenzoic acid
SMILESCCCCOc1cc(CC)ccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-3-5-8-16-12-9-10(4-2)6-7-11(12)13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyGRXRJRCVQGVARO-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butoxy-4-ethylbenzoic 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

2-pentoxyterephthalic acid
CID 86182031
2-butoxy-4-hydroxybenzoic acid
CID 70316659
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
4-amino-2-nonoxybenzoic acid
CID 106954713
2-butoxybenzoic acid;carbonic acid
CID 137455653
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
2-butoxy-5-methoxybenzoic acid
CID 43213162

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-ethylbenzoic acid?
The IUPAC name of 2-butoxy-4-ethylbenzoic acid (CID 174580616) is 2-butoxy-4-ethylbenzoic acid.
What is the SMILES notation for 2-butoxy-4-ethylbenzoic acid?
The canonical SMILES for 2-butoxy-4-ethylbenzoic acid is CCCCOc1cc(CC)ccc1C(=O)O.
What is the InChIKey of 2-butoxy-4-ethylbenzoic acid?
The InChIKey is GRXRJRCVQGVARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-8-16-12-9-10(4-2)6-7-11(12)13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 2-butoxy-4-ethylbenzoic acid?
2-butoxy-4-ethylbenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-ethylbenzoic acid is sourced from PubChem (CID 174580616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).