3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one

C13H20O3 — CID 91313502

IUPAC3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one
SMILESC=C(OC)C(=CC(C(C)=O)=C(C)CC)OC
InChIInChI=1S/C13H20O3/c1-7-9(2)12(10(3)14)8-13(16-6)11(4)15-5/h8H,4,7H2,1-3,5-6H3
InChIKeyYJEFANFCFZFWPO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.99
Rot. Bonds6

About 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one

3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one (PubChem CID 91313502) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one.

Molecular Properties

Compound Name3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one
PubChem CID91313502
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one
SMILESC=C(OC)C(=CC(C(C)=O)=C(C)CC)OC
InChIInChI=1S/C13H20O3/c1-7-9(2)12(10(3)14)8-13(16-6)11(4)15-5/h8H,4,7H2,1-3,5-6H3
InChIKeyYJEFANFCFZFWPO-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.99
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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 118734025
4,5-Dimethoxy-o-benzoquinone
CID 88786
4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
3-Hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 90876380
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
(6E)-6-(3,4-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3,4-dimethoxycyclohexa-2,4-dien-1-one
CID 13068638
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
3,4-Bis[(2-methylpropan-2-yl)oxy]cyclopenta-2,4-dien-1-one
CID 101688544
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one
CID 135081828
4,5-Diethoxycyclohexa-3,5-diene-1,2-dione
CID 12528129

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one?
The IUPAC name of 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one (CID 91313502) is 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one.
What is the SMILES notation for 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one?
The canonical SMILES for 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one is C=C(OC)C(=CC(C(C)=O)=C(C)CC)OC.
What is the InChIKey of 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one?
The InChIKey is YJEFANFCFZFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-7-9(2)12(10(3)14)8-13(16-6)11(4)15-5/h8H,4,7H2,1-3,5-6H3.
What are the key properties of 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one?
3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one is sourced from PubChem (CID 91313502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).