2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid

C12H14O4 — CID 170477137

IUPAC2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C=CCCO)c1C(=O)O
InChIInChI=1S/C12H14O4/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h2,4-7,13H,3,8H2,1H3,(H,14,15)
InChIKeyIPYFYWDTXXSSIY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.79
Rot. Bonds5

About 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid

2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid (PubChem CID 170477137) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
PubChem CID170477137
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C=CCCO)c1C(=O)O
InChIInChI=1S/C12H14O4/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h2,4-7,13H,3,8H2,1H3,(H,14,15)
InChIKeyIPYFYWDTXXSSIY-UHFFFAOYSA-N
XLogP1.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxyprop-1-enyl)-6-methoxybenzoic acid
CID 169453821
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
2-fluoro-6-(4-hydroxybut-1-enyl)benzoic acid
CID 170476801
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
2-[2-(4-hydroxyphenyl)ethenyl]-6-methoxybenzoic acid
CID 162893724
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid?
The IUPAC name of 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid (CID 170477137) is 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid.
What is the SMILES notation for 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid?
The canonical SMILES for 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid is COc1cccc(C=CCCO)c1C(=O)O.
What is the InChIKey of 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid?
The InChIKey is IPYFYWDTXXSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h2,4-7,13H,3,8H2,1H3,(H,14,15).
What are the key properties of 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid?
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid is sourced from PubChem (CID 170477137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).