1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one

C13H20O2 — CID 123928073

IUPAC1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=C(C)CCC=C1CCOC
InChIInChI=1S/C13H20O2/c1-4-12(14)13-10(2)6-5-7-11(13)8-9-15-3/h7H,4-6,8-9H2,1-3H3
InChIKeyXGBITNKBVHRTBL-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds5

About 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one

1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one (PubChem CID 123928073) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one
PubChem CID123928073
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=C(C)CCC=C1CCOC
InChIInChI=1S/C13H20O2/c1-4-12(14)13-10(2)6-5-7-11(13)8-9-15-3/h7H,4-6,8-9H2,1-3H3
InChIKeyXGBITNKBVHRTBL-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-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 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one?
The IUPAC name of 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one (CID 123928073) is 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one is CCC(=O)C1=C(C)CCC=C1CCOC.
What is the InChIKey of 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one?
The InChIKey is XGBITNKBVHRTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-12(14)13-10(2)6-5-7-11(13)8-9-15-3/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one?
1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethyl)-2-methylcyclohexa-1,5-dien-1-yl]propan-1-one is sourced from PubChem (CID 123928073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).