(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one

C10H12O2 — CID 177208567

IUPAC(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one
SMILESC=C/C=C(\C(=C)OC)C(=O)C=C
InChIInChI=1S/C10H12O2/c1-5-7-9(8(3)12-4)10(11)6-2/h5-7H,1-3H2,4H3/b9-7+
InChIKeyLUVANBXDWZRXJF-VQHVLOKHSA-N
MW164.20 g/mol
LogP2.01
Rot. Bonds5

About (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one

(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one (PubChem CID 177208567) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one
PubChem CID177208567
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one
SMILESC=C/C=C(\C(=C)OC)C(=O)C=C
InChIInChI=1S/C10H12O2/c1-5-7-9(8(3)12-4)10(11)6-2/h5-7H,1-3H2,4H3/b9-7+
InChIKeyLUVANBXDWZRXJF-VQHVLOKHSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one 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

Pyrenocine A
CID 6312351
4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
2,6-Dimethyl-3-methoxymethyl-p-benzoquinone
CID 6430513
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
2-(Methoxymethyl)-1,4-benzoquinone
CID 5314224
Benzopyran-5-one
CID 18782100
Dibenzopyrone
CID 87329071
Chromen-5(2h)-one
CID 138986898
2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
2-Fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one (CID 177208567) is (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one is C=C/C=C(\C(=C)OC)C(=O)C=C.
What is the InChIKey of (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one?
The InChIKey is LUVANBXDWZRXJF-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H12O2/c1-5-7-9(8(3)12-4)10(11)6-2/h5-7H,1-3H2,4H3/b9-7+.
What are the key properties of (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one?
(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one has a molecular weight of 164.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 177208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).