(4E)-4-methoxyhepta-1,4-dien-3-one

C8H12O2 — CID 90944896

IUPAC(4E)-4-methoxyhepta-1,4-dien-3-one
SMILESC=CC(=O)/C(=C\CC)OC
InChIInChI=1S/C8H12O2/c1-4-6-8(10-3)7(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+
InChIKeyJRNQRVHWZQMQIK-SOFGYWHQSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About (4E)-4-methoxyhepta-1,4-dien-3-one

(4E)-4-methoxyhepta-1,4-dien-3-one (PubChem CID 90944896) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (4E)-4-methoxyhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-4-methoxyhepta-1,4-dien-3-one
PubChem CID90944896
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(4E)-4-methoxyhepta-1,4-dien-3-one
SMILESC=CC(=O)/C(=C\CC)OC
InChIInChI=1S/C8H12O2/c1-4-6-8(10-3)7(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+
InChIKeyJRNQRVHWZQMQIK-SOFGYWHQSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-methoxyhepta-1,4-dien-3-one?
The IUPAC name of (4E)-4-methoxyhepta-1,4-dien-3-one (CID 90944896) is (4E)-4-methoxyhepta-1,4-dien-3-one.
What is the SMILES notation for (4E)-4-methoxyhepta-1,4-dien-3-one?
The canonical SMILES for (4E)-4-methoxyhepta-1,4-dien-3-one is C=CC(=O)/C(=C\CC)OC.
What is the InChIKey of (4E)-4-methoxyhepta-1,4-dien-3-one?
The InChIKey is JRNQRVHWZQMQIK-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-8(10-3)7(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+.
What are the key properties of (4E)-4-methoxyhepta-1,4-dien-3-one?
(4E)-4-methoxyhepta-1,4-dien-3-one has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyhepta-1,4-dien-3-one is sourced from PubChem (CID 90944896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).