2-butoxy-5-methoxybenzoic acid

C12H16O4 — CID 43213162

IUPAC2-butoxy-5-methoxybenzoic acid
SMILESCCCCOc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C12H16O4/c1-3-4-7-16-11-6-5-9(15-2)8-10(11)12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyZLUIRQYUHYRRIE-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.57
Rot. Bonds6

About 2-butoxy-5-methoxybenzoic acid

2-butoxy-5-methoxybenzoic acid (PubChem CID 43213162) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-butoxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-butoxy-5-methoxybenzoic acid
PubChem CID43213162
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-butoxy-5-methoxybenzoic acid
SMILESCCCCOc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C12H16O4/c1-3-4-7-16-11-6-5-9(15-2)8-10(11)12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyZLUIRQYUHYRRIE-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-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
2,5-didodecoxybenzoic acid
CID 168826367
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
CID 156703603
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
2-methoxy-5-propoxybenzoic acid
CID 82265622
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-iodo-2-pentoxybenzoic acid
CID 82996012

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methoxybenzoic acid?
The IUPAC name of 2-butoxy-5-methoxybenzoic acid (CID 43213162) is 2-butoxy-5-methoxybenzoic acid.
What is the SMILES notation for 2-butoxy-5-methoxybenzoic acid?
The canonical SMILES for 2-butoxy-5-methoxybenzoic acid is CCCCOc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 2-butoxy-5-methoxybenzoic acid?
The InChIKey is ZLUIRQYUHYRRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-7-16-11-6-5-9(15-2)8-10(11)12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 2-butoxy-5-methoxybenzoic acid?
2-butoxy-5-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 2-butoxy-5-methoxybenzoic acid is sourced from PubChem (CID 43213162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).