3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one

C11H16O3 — CID 123434111

IUPAC3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one
SMILESC=C(C=C(OC)C(=CC)C(C)=O)OC
InChIInChI=1S/C11H16O3/c1-6-10(9(3)12)11(14-5)7-8(2)13-4/h6-7H,2H2,1,3-5H3
InChIKeyHQIKLGGPQDVFJF-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.21
Rot. Bonds5

About 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one

3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one (PubChem CID 123434111) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one.

Molecular Properties

Compound Name3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one
PubChem CID123434111
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one
SMILESC=C(C=C(OC)C(=CC)C(C)=O)OC
InChIInChI=1S/C11H16O3/c1-6-10(9(3)12)11(14-5)7-8(2)13-4/h6-7H,2H2,1,3-5H3
InChIKeyHQIKLGGPQDVFJF-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Benzopyran-5-one
CID 18782100
Dibenzopyrone
CID 87329071
5-Methoxy-toluchinon
CID 101141524
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
(4E,6E)-6-fluoro-5-methoxy-3-methylideneocta-4,6-dien-2-one
CID 145493820
2-Fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
3,5-Dimethoxycyclohexa-3,5-diene-1,2-dione
CID 12294695
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 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one?
The IUPAC name of 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one (CID 123434111) is 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one.
What is the SMILES notation for 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one?
The canonical SMILES for 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one is C=C(C=C(OC)C(=CC)C(C)=O)OC.
What is the InChIKey of 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one?
The InChIKey is HQIKLGGPQDVFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-10(9(3)12)11(14-5)7-8(2)13-4/h6-7H,2H2,1,3-5H3.
What are the key properties of 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one?
3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one is sourced from PubChem (CID 123434111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).