(E)-3-(1-methoxyethenyl)hex-3-en-2-one

C9H14O2 — CID 123567698

IUPAC(E)-3-(1-methoxyethenyl)hex-3-en-2-one
SMILESC=C(OC)/C(=C\CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-6-9(7(2)10)8(3)11-4/h6H,3,5H2,1-2,4H3/b9-6-
InChIKeyOCNZVFLOPIOQLW-TWGQIWQCSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-(1-methoxyethenyl)hex-3-en-2-one

(E)-3-(1-methoxyethenyl)hex-3-en-2-one (PubChem CID 123567698) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-3-(1-methoxyethenyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(1-methoxyethenyl)hex-3-en-2-one
PubChem CID123567698
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-3-(1-methoxyethenyl)hex-3-en-2-one
SMILESC=C(OC)/C(=C\CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-6-9(7(2)10)8(3)11-4/h6H,3,5H2,1-2,4H3/b9-6-
InChIKeyOCNZVFLOPIOQLW-TWGQIWQCSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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

4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
2,6-Dimethyl-3-methoxymethyl-p-benzoquinone
CID 6430513
2-(Methoxymethyl)-1,4-benzoquinone
CID 5314224
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
5-Methoxymethylcyclopentadienone
CID 129817684
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
3-Methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one
CID 20669374
1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 21712114
4-Methoxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 22961580
3-(Methoxymethyl)octa-3,7-dien-2-one
CID 53960408

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methoxyethenyl)hex-3-en-2-one?
The IUPAC name of (E)-3-(1-methoxyethenyl)hex-3-en-2-one (CID 123567698) is (E)-3-(1-methoxyethenyl)hex-3-en-2-one.
What is the SMILES notation for (E)-3-(1-methoxyethenyl)hex-3-en-2-one?
The canonical SMILES for (E)-3-(1-methoxyethenyl)hex-3-en-2-one is C=C(OC)/C(=C\CC)C(C)=O.
What is the InChIKey of (E)-3-(1-methoxyethenyl)hex-3-en-2-one?
The InChIKey is OCNZVFLOPIOQLW-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6-9(7(2)10)8(3)11-4/h6H,3,5H2,1-2,4H3/b9-6-.
What are the key properties of (E)-3-(1-methoxyethenyl)hex-3-en-2-one?
(E)-3-(1-methoxyethenyl)hex-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methoxyethenyl)hex-3-en-2-one is sourced from PubChem (CID 123567698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).