(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one

C9H12O2 — CID 177208533

IUPAC(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
SMILESC=C/C=C(\C(=C)OC)C(C)=O
InChIInChI=1S/C9H12O2/c1-5-6-9(7(2)10)8(3)11-4/h5-6H,1,3H2,2,4H3/b9-6-
InChIKeyRJBXAJXZZAZIJN-TWGQIWQCSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds4

About (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one

(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one (PubChem CID 177208533) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
PubChem CID177208533
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
SMILESC=C/C=C(\C(=C)OC)C(C)=O
InChIInChI=1S/C9H12O2/c1-5-6-9(7(2)10)8(3)11-4/h5-6H,1,3H2,2,4H3/b9-6-
InChIKeyRJBXAJXZZAZIJN-TWGQIWQCSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
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'}

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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 (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The IUPAC name of (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one (CID 177208533) is (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one is C=C/C=C(\C(=C)OC)C(C)=O.
What is the InChIKey of (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The InChIKey is RJBXAJXZZAZIJN-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6-9(7(2)10)8(3)11-4/h5-6H,1,3H2,2,4H3/b9-6-.
What are the key properties of (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one is sourced from PubChem (CID 177208533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).