ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one

C16H28O — CID 166474742

IUPACethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one
SMILESCC.CCCC1CC=C(C)C=CC1C(=O)CC
InChIInChI=1S/C14H22O.C2H6/c1-4-6-12-9-7-11(3)8-10-13(12)14(15)5-2;1-2/h7-8,10,12-13H,4-6,9H2,1-3H3;1-2H3
InChIKeyOFHYZTDWRQLSGL-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.93
Rot. Bonds4

About ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one

ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one (PubChem CID 166474742) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Nameethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one
PubChem CID166474742
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Nameethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one
SMILESCC.CCCC1CC=C(C)C=CC1C(=O)CC
InChIInChI=1S/C14H22O.C2H6/c1-4-6-12-9-7-11(3)8-10-13(12)14(15)5-2;1-2/h7-8,10,12-13H,4-6,9H2,1-3H3;1-2H3
InChIKeyOFHYZTDWRQLSGL-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;1-(4-methyl-7-propylcyclohepta-2,4-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 ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one?
The IUPAC name of ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one (CID 166474742) is ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one is CC.CCCC1CC=C(C)C=CC1C(=O)CC.
What is the InChIKey of ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one?
The InChIKey is OFHYZTDWRQLSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C2H6/c1-4-6-12-9-7-11(3)8-10-13(12)14(15)5-2;1-2/h7-8,10,12-13H,4-6,9H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one?
ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one has a molecular weight of 236.40 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 166474742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).