2-but-2-enoxy-4-methoxybenzoic acid

C12H14O4 — CID 61379318

IUPAC2-but-2-enoxy-4-methoxybenzoic acid
SMILESCC=CCOc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-3-4-7-16-11-8-9(15-2)5-6-10(11)12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeySWSOKRYGHJXQKL-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.35
Rot. Bonds5

About 2-but-2-enoxy-4-methoxybenzoic acid

2-but-2-enoxy-4-methoxybenzoic acid (PubChem CID 61379318) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-but-2-enoxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-but-2-enoxy-4-methoxybenzoic acid
PubChem CID61379318
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-but-2-enoxy-4-methoxybenzoic acid
SMILESCC=CCOc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-3-4-7-16-11-8-9(15-2)5-6-10(11)12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeySWSOKRYGHJXQKL-UHFFFAOYSA-N
XLogP2.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
CID 60693202
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
(1R)-1-[2-[(E)-but-2-enoxy]-4-methoxyphenyl]ethanol
CID 82001259
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
2-(2-bromoprop-2-enoxy)-4-methoxybenzoic acid
CID 61379603
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-4-methoxybenzoic acid?
The IUPAC name of 2-but-2-enoxy-4-methoxybenzoic acid (CID 61379318) is 2-but-2-enoxy-4-methoxybenzoic acid.
What is the SMILES notation for 2-but-2-enoxy-4-methoxybenzoic acid?
The canonical SMILES for 2-but-2-enoxy-4-methoxybenzoic acid is CC=CCOc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-but-2-enoxy-4-methoxybenzoic acid?
The InChIKey is SWSOKRYGHJXQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-4-7-16-11-8-9(15-2)5-6-10(11)12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-but-2-enoxy-4-methoxybenzoic acid?
2-but-2-enoxy-4-methoxybenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-4-methoxybenzoic acid is sourced from PubChem (CID 61379318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).