(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one

C16H16O3 — CID 20652733

IUPAC(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)/C(=C2/C=CC(=O)C(C)=C2C)C=CC1=O
InChIInChI=1S/C16H16O3/c1-9-10(2)14(17)7-5-12(9)13-6-8-15(18)16(19-4)11(13)3/h5-8H,1-4H3/b13-12-
InChIKeyCCTPSUFISZZOAQ-SEYXRHQNSA-N
MW256.30 g/mol
LogP2.82
Rot. Bonds1

About (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one

(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20652733) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20652733
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)/C(=C2/C=CC(=O)C(C)=C2C)C=CC1=O
InChIInChI=1S/C16H16O3/c1-9-10(2)14(17)7-5-12(9)13-6-8-15(18)16(19-4)11(13)3/h5-8H,1-4H3/b13-12-
InChIKeyCCTPSUFISZZOAQ-SEYXRHQNSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one (CID 20652733) is (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one is COC1=C(C)/C(=C2/C=CC(=O)C(C)=C2C)C=CC1=O.
What is the InChIKey of (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is CCTPSUFISZZOAQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H16O3/c1-9-10(2)14(17)7-5-12(9)13-6-8-15(18)16(19-4)11(13)3/h5-8H,1-4H3/b13-12-.
What are the key properties of (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one?
(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 256.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20652733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).