4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one

C13H22O — CID 86190844

IUPAC4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one
SMILESCC(CC(C)(C)C)C1C=CC(=O)CC1
InChIInChI=1S/C13H22O/c1-10(9-13(2,3)4)11-5-7-12(14)8-6-11/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyVEWNTQGNPJMYBL-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

About 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one

4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one (PubChem CID 86190844) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one
PubChem CID86190844
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one
SMILESCC(CC(C)(C)C)C1C=CC(=O)CC1
InChIInChI=1S/C13H22O/c1-10(9-13(2,3)4)11-5-7-12(14)8-6-11/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyVEWNTQGNPJMYBL-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one (CID 86190844) is 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one is CC(CC(C)(C)C)C1C=CC(=O)CC1.
What is the InChIKey of 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one?
The InChIKey is VEWNTQGNPJMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(9-13(2,3)4)11-5-7-12(14)8-6-11/h5,7,10-11H,6,8-9H2,1-4H3.
What are the key properties of 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one?
4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 86190844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).