(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid

C12H14O4 — CID 6445007

💊View drug profile → dimecrotic acid
IUPAC(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)c(OC)c1
InChIInChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+
InChIKeyVNLOISSPTMDCIF-SOFGYWHQSA-N
MW222.24 g/mol
LogP2.19
Rot. Bonds4

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

(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid (PubChem CID 6445007) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
PubChem CID6445007
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)c(OC)c1
InChIInChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+
InChIKeyVNLOISSPTMDCIF-SOFGYWHQSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
4-Methoxycinnamic Acid
CID 699414
Umbelliferone
CID 5281426
4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
4-Methoxybenzyl acetate
CID 7695
2,6-Dimethoxybenzoic Acid
CID 15109
3,4,5-Trimethoxycinnamic acid
CID 735755
Sinapic acid
CID 10743

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid (CID 6445007) is (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid is COc1ccc(/C(C)=C/C(=O)O)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid?
The InChIKey is VNLOISSPTMDCIF-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid?
(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 6445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).