4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one

C11H12O2 — CID 135072962

IUPAC4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H12O2/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h4-8H,1,9H2,2H3
InChIKeyOJXXSWAULTVVDK-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.80
Rot. Bonds3

About 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one

4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 135072962) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID135072962
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H12O2/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h4-8H,1,9H2,2H3
InChIKeyOJXXSWAULTVVDK-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one (CID 135072962) is 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one is C=C=CCOC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is OJXXSWAULTVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h4-8H,1,9H2,2H3.
What are the key properties of 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one?
4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 176.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-2,3-dienoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 135072962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).