6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid

C14H14O5 — CID 54025408

IUPAC6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
SMILESCOc1ccc(OC)c(C=CC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H14O5/c1-18-12-6-7-13(19-2)10(9-12)3-4-11(15)5-8-14(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyLBVBNCRNYQVATB-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.93
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid

6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid (PubChem CID 54025408) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
PubChem CID54025408
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
SMILESCOc1ccc(OC)c(C=CC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H14O5/c1-18-12-6-7-13(19-2)10(9-12)3-4-11(15)5-8-14(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyLBVBNCRNYQVATB-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid (CID 54025408) is 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid is COc1ccc(OC)c(C=CC(=O)C=CC(=O)O)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid?
The InChIKey is LBVBNCRNYQVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-12-6-7-13(19-2)10(9-12)3-4-11(15)5-8-14(16)17/h3-9H,1-2H3,(H,16,17).
What are the key properties of 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid?
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 54025408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).