(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one

C13H18O3 — CID 58835493

IUPAC(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1
InChIInChI=1S/C13H18O3/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4/h6-9H,5H2,1-4H3/b11-6-
InChIKeyCCVDMJBPXSKMKI-WDZFZDKYSA-N
MW222.28 g/mol
LogP2.60
Rot. Bonds4

About (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one

(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one (PubChem CID 58835493) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one
PubChem CID58835493
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1
InChIInChI=1S/C13H18O3/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4/h6-9H,5H2,1-4H3/b11-6-
InChIKeyCCVDMJBPXSKMKI-WDZFZDKYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
4-tert-Butyl-5-methoxy-o-benzoquinone
CID 354846
Fusarester A
CID 146682271
6-Butan-2-yl-4-methoxy-3-methylpyran-2-one
CID 139246823
5-Methoxy-toluchinon
CID 101141524
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
2,4-Dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one
CID 101338429
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
6-Fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one
CID 130027176
1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 21712114

Frequently Asked Questions

What is the IUPAC name of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one (CID 58835493) is (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one is COC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1.
What is the InChIKey of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one?
The InChIKey is CCVDMJBPXSKMKI-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4/h6-9H,5H2,1-4H3/b11-6-.
What are the key properties of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one?
(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58835493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).