1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone

C11H16O2 — CID 141184920

IUPAC1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCCOC1(C)C=CC(C(C)=O)=CC1
InChIInChI=1S/C11H16O2/c1-4-13-11(3)7-5-10(6-8-11)9(2)12/h5-7H,4,8H2,1-3H3
InChIKeyMYDCKBNYHVRRRH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone

1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 141184920) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone
PubChem CID141184920
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCCOC1(C)C=CC(C(C)=O)=CC1
InChIInChI=1S/C11H16O2/c1-4-13-11(3)7-5-10(6-8-11)9(2)12/h5-7H,4,8H2,1-3H3
InChIKeyMYDCKBNYHVRRRH-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone 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-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone (CID 141184920) is 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone is CCOC1(C)C=CC(C(C)=O)=CC1.
What is the InChIKey of 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is MYDCKBNYHVRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-13-11(3)7-5-10(6-8-11)9(2)12/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone?
1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 141184920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).