4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one

C13H16O2 — CID 162404623

IUPAC4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H16O2/c1-4-5-10-15-13(11(2)3)8-6-12(14)7-9-13/h5-9,11H,1,10H2,2-3H3
InChIKeySUTSAMKCOKYPFV-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.43
Rot. Bonds4

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

4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 162404623) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID162404623
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H16O2/c1-4-5-10-15-13(11(2)3)8-6-12(14)7-9-13/h5-9,11H,1,10H2,2-3H3
InChIKeySUTSAMKCOKYPFV-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (CID 162404623) is 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one is C=C=CCOC1(C(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is SUTSAMKCOKYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-5-10-15-13(11(2)3)8-6-12(14)7-9-13/h5-9,11H,1,10H2,2-3H3.
What are the key properties of 4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
4-buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.43, 4 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-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162404623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).