(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal

C10H10O4 — CID 5282094

IUPAC(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(O)c1O
InChIInChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+
InChIKeyIEHPLRVWOHZKCS-NSCUHMNNSA-N
MW194.19 g/mol
LogP1.32
Rot. Bonds3

About (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal

(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal (PubChem CID 5282094) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal
PubChem CID5282094
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(O)c1O
InChIInChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+
InChIKeyIEHPLRVWOHZKCS-NSCUHMNNSA-N
XLogP1.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal (CID 5282094) is (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal is COc1cc(/C=C/C=O)cc(O)c1O.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal?
The InChIKey is IEHPLRVWOHZKCS-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal?
(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal has a molecular weight of 194.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 5282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).