1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one

C13H22O — CID 21260239

IUPAC1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
SMILESCC(=O)CC1CC(C(C)C)CC=C1C
InChIInChI=1S/C13H22O/c1-9(2)12-6-5-10(3)13(8-12)7-11(4)14/h5,9,12-13H,6-8H2,1-4H3
InChIKeyWUHCDMCFDZZGKL-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds3

About 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one

1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one (PubChem CID 21260239) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
PubChem CID21260239
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
SMILESCC(=O)CC1CC(C(C)C)CC=C1C
InChIInChI=1S/C13H22O/c1-9(2)12-6-5-10(3)13(8-12)7-11(4)14/h5,9,12-13H,6-8H2,1-4H3
InChIKeyWUHCDMCFDZZGKL-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one?
The IUPAC name of 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one (CID 21260239) is 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one?
The canonical SMILES for 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one is CC(=O)CC1CC(C(C)C)CC=C1C.
What is the InChIKey of 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one?
The InChIKey is WUHCDMCFDZZGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9(2)12-6-5-10(3)13(8-12)7-11(4)14/h5,9,12-13H,6-8H2,1-4H3.
What are the key properties of 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one?
1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one is sourced from PubChem (CID 21260239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).