1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone

C22H36O — CID 69000212

IUPAC1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)C)CCCCCC(C2=CCCCCCC2)=C1C
InChIInChI=1S/C22H36O/c1-17(2)22(19(4)23)16-12-8-11-15-21(18(22)3)20-13-9-6-5-7-10-14-20/h13,17H,5-12,14-16H2,1-4H3
InChIKeySJNPYEHNVJHKLM-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.78
Rot. Bonds3

About 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone

1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone (PubChem CID 69000212) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone
PubChem CID69000212
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)C)CCCCCC(C2=CCCCCCC2)=C1C
InChIInChI=1S/C22H36O/c1-17(2)22(19(4)23)16-12-8-11-15-21(18(22)3)20-13-9-6-5-7-10-14-20/h13,17H,5-12,14-16H2,1-4H3
InChIKeySJNPYEHNVJHKLM-UHFFFAOYSA-N
XLogP6.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-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

Related Compounds

1-[(2E)-3-[(1E)-cycloocten-1-yl]-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone
CID 23079621
3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid
CID 19049643
1-(cycloocten-1-yl)-2-methyl-3-propan-2-ylcyclooctene
CID 174620959
2-(cyclohexen-1-yl)cyclohexene-1-carboxylate
CID 22364197
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
1-(cyclopenten-1-yl)cyclooctene
CID 91463872
(2Z)-3-[(1E)-cycloocten-1-yl]cyclooct-2-ene-1,2-dicarboxylic acid
CID 22639875
2-(cyclohepten-1-yl)cycloheptene-1-sulfonamide
CID 162515107
tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
CID 173429173
1-(cycloocten-1-yl)-2,3-dimethylbutan-1-one
CID 106655769

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone?
The IUPAC name of 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone (CID 69000212) is 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone?
The canonical SMILES for 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone is CC(=O)C1(C(C)C)CCCCCC(C2=CCCCCCC2)=C1C.
What is the InChIKey of 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone?
The InChIKey is SJNPYEHNVJHKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-17(2)22(19(4)23)16-12-8-11-15-21(18(22)3)20-13-9-6-5-7-10-14-20/h13,17H,5-12,14-16H2,1-4H3.
What are the key properties of 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone?
1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone has a molecular weight of 316.53 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cycloocten-1-yl)-2-methyl-1-propan-2-ylcyclooct-2-en-1-yl]ethanone is sourced from PubChem (CID 69000212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).