2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

C17H20O2 — CID 145193590

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(OCC2=CCCC=C2)c(=O)cc1
InChIInChI=1S/C17H20O2/c1-13(2)15-8-10-16(18)17(11-9-15)19-12-14-6-4-3-5-7-14/h4,6-11,13H,3,5,12H2,1-2H3
InChIKeyJDNRVUSOOZQFGN-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.83
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 145193590) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID145193590
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(OCC2=CCCC=C2)c(=O)cc1
InChIInChI=1S/C17H20O2/c1-13(2)15-8-10-16(18)17(11-9-15)19-12-14-6-4-3-5-7-14/h4,6-11,13H,3,5,12H2,1-2H3
InChIKeyJDNRVUSOOZQFGN-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-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 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 145193590) is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(OCC2=CCCC=C2)c(=O)cc1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is JDNRVUSOOZQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-13(2)15-8-10-16(18)17(11-9-15)19-12-14-6-4-3-5-7-14/h4,6-11,13H,3,5,12H2,1-2H3.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 145193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).