2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene

C14H18O4 — CID 143227697

IUPAC2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
SMILESC=C.C=CC(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4.C2H4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3;1-2/h4-7,9H,1H2,2-3H3,(H,13,14);1-2H2
InChIKeyYKPZGKDLPBJGMY-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.86
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene

2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene (PubChem CID 143227697) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
PubChem CID143227697
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
SMILESC=C.C=CC(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4.C2H4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3;1-2/h4-7,9H,1H2,2-3H3,(H,13,14);1-2H2
InChIKeyYKPZGKDLPBJGMY-UHFFFAOYSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.86
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

methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 82345091
1,2-dimethoxy-4-[(1R)-1-methoxyprop-2-enyl]benzene
CID 162908621
2-(3-hydroxy-4-methylphenyl)but-3-enoic acid
CID 163576235
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
CID 82344855
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene?
The IUPAC name of 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene (CID 143227697) is 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene is C=C.C=CC(C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene?
The InChIKey is YKPZGKDLPBJGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C2H4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3;1-2/h4-7,9H,1H2,2-3H3,(H,13,14);1-2H2.
What are the key properties of 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene?
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene has a molecular weight of 250.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene is sourced from PubChem (CID 143227697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).