1-cyclohexa-1,3-dien-1-yloxybutan-2-one

C10H14O2 — CID 130453134

IUPAC1-cyclohexa-1,3-dien-1-yloxybutan-2-one
SMILESCCC(=O)COC1=CC=CCC1
InChIInChI=1S/C10H14O2/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-4,6H,2,5,7-8H2,1H3
InChIKeyWQKGSOLWIHZXOV-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds4

About 1-cyclohexa-1,3-dien-1-yloxybutan-2-one

1-cyclohexa-1,3-dien-1-yloxybutan-2-one (PubChem CID 130453134) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yloxybutan-2-one.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yloxybutan-2-one
PubChem CID130453134
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-cyclohexa-1,3-dien-1-yloxybutan-2-one
SMILESCCC(=O)COC1=CC=CCC1
InChIInChI=1S/C10H14O2/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-4,6H,2,5,7-8H2,1H3
InChIKeyWQKGSOLWIHZXOV-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-cyclohexa-1,3-dien-1-yloxybutan-2-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 1-cyclohexa-1,3-dien-1-yloxybutan-2-one?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yloxybutan-2-one (CID 130453134) is 1-cyclohexa-1,3-dien-1-yloxybutan-2-one.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yloxybutan-2-one?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yloxybutan-2-one is CCC(=O)COC1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yloxybutan-2-one?
The InChIKey is WQKGSOLWIHZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yloxybutan-2-one?
1-cyclohexa-1,3-dien-1-yloxybutan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yloxybutan-2-one is sourced from PubChem (CID 130453134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).