3-butoxybenzoic acid

C11H14O3 — CID 652955

IUPAC3-butoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyDNGXQBZMSWQUKS-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.56
Rot. Bonds5

About 3-butoxybenzoic acid

3-butoxybenzoic acid (PubChem CID 652955) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-butoxybenzoic acid.

Molecular Properties

Compound Name3-butoxybenzoic acid
PubChem CID652955
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-butoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyDNGXQBZMSWQUKS-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxybenzoic acid?
The IUPAC name of 3-butoxybenzoic acid (CID 652955) is 3-butoxybenzoic acid.
What is the SMILES notation for 3-butoxybenzoic acid?
The canonical SMILES for 3-butoxybenzoic acid is CCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-butoxybenzoic acid?
The InChIKey is DNGXQBZMSWQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13).
What are the key properties of 3-butoxybenzoic acid?
3-butoxybenzoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybenzoic acid is sourced from PubChem (CID 652955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).