3-butoxy-2-methoxybenzoic acid

C12H16O4 — CID 82161610

IUPAC3-butoxy-2-methoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)O)c1OC
InChIInChI=1S/C12H16O4/c1-3-4-8-16-10-7-5-6-9(12(13)14)11(10)15-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyNZURELCYTYHQNN-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.57
Rot. Bonds6

About 3-butoxy-2-methoxybenzoic acid

3-butoxy-2-methoxybenzoic acid (PubChem CID 82161610) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-butoxy-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-butoxy-2-methoxybenzoic acid
PubChem CID82161610
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-butoxy-2-methoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)O)c1OC
InChIInChI=1S/C12H16O4/c1-3-4-8-16-10-7-5-6-9(12(13)14)11(10)15-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyNZURELCYTYHQNN-UHFFFAOYSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxybenzoic acid;carbonic acid
CID 137455653
2-amino-3-butoxybenzoic acid
CID 61039870
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-phenoxy-3-propoxybenzoic acid
CID 67826110
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-butoxy-3-butylbenzoic acid
CID 22223226
2-methoxy-3-pentylbenzoic acid
CID 67238338

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-methoxybenzoic acid?
The IUPAC name of 3-butoxy-2-methoxybenzoic acid (CID 82161610) is 3-butoxy-2-methoxybenzoic acid.
What is the SMILES notation for 3-butoxy-2-methoxybenzoic acid?
The canonical SMILES for 3-butoxy-2-methoxybenzoic acid is CCCCOc1cccc(C(=O)O)c1OC.
What is the InChIKey of 3-butoxy-2-methoxybenzoic acid?
The InChIKey is NZURELCYTYHQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-8-16-10-7-5-6-9(12(13)14)11(10)15-2/h5-7H,3-4,8H2,1-2H3,(H,13,14).
What are the key properties of 3-butoxy-2-methoxybenzoic acid?
3-butoxy-2-methoxybenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-methoxybenzoic acid is sourced from PubChem (CID 82161610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).