2-butoxy-3-butylbenzoic acid

C15H22O3 — CID 22223226

IUPAC2-butoxy-3-butylbenzoic acid
SMILESCCCCOc1c(CCCC)cccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-5-8-12-9-7-10-13(15(16)17)14(12)18-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,16,17)
InChIKeyODBSXPPIGCUMQR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.91
Rot. Bonds8

About 2-butoxy-3-butylbenzoic acid

2-butoxy-3-butylbenzoic acid (PubChem CID 22223226) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-butoxy-3-butylbenzoic acid.

Molecular Properties

Compound Name2-butoxy-3-butylbenzoic acid
PubChem CID22223226
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-butoxy-3-butylbenzoic acid
SMILESCCCCOc1c(CCCC)cccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-5-8-12-9-7-10-13(15(16)17)14(12)18-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,16,17)
InChIKeyODBSXPPIGCUMQR-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.91
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

2-methoxy-3-pentylbenzoic acid
CID 67238338
3-hexyl-2-methoxybenzoic acid
CID 90189065
2-butoxy-3-fluorobenzoic acid
CID 62648647
(2-butoxy-3-butylphenyl)methyl hydrogen carbonate
CID 67299359
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-butyl-2-hydroxybenzoic acid
CID 18681512
azane;2-butylbenzoic acid
CID 174819524
3-butylphthalic acid;hydrate
CID 174841186
3-amino-2-pentoxybenzoic acid
CID 112579762
3-butoxy-2-methoxybenzoic acid
CID 82161610
3-chloro-2-heptoxybenzoic acid
CID 112611877

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-butylbenzoic acid?
The IUPAC name of 2-butoxy-3-butylbenzoic acid (CID 22223226) is 2-butoxy-3-butylbenzoic acid.
What is the SMILES notation for 2-butoxy-3-butylbenzoic acid?
The canonical SMILES for 2-butoxy-3-butylbenzoic acid is CCCCOc1c(CCCC)cccc1C(=O)O.
What is the InChIKey of 2-butoxy-3-butylbenzoic acid?
The InChIKey is ODBSXPPIGCUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-8-12-9-7-10-13(15(16)17)14(12)18-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,16,17).
What are the key properties of 2-butoxy-3-butylbenzoic acid?
2-butoxy-3-butylbenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-butylbenzoic acid is sourced from PubChem (CID 22223226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).