2,2,3,3,4,4,5-heptamethylcyclohexan-1-one

C13H24O — CID 90110016

IUPAC2,2,3,3,4,4,5-heptamethylcyclohexan-1-one
SMILESCC1CC(=O)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C13H24O/c1-9-8-10(14)12(4,5)13(6,7)11(9,2)3/h9H,8H2,1-7H3
InChIKeyFSOQHDKYRKABFE-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds

About 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one

2,2,3,3,4,4,5-heptamethylcyclohexan-1-one (PubChem CID 90110016) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5-heptamethylcyclohexan-1-one
PubChem CID90110016
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2,2,3,3,4,4,5-heptamethylcyclohexan-1-one
SMILESCC1CC(=O)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C13H24O/c1-9-8-10(14)12(4,5)13(6,7)11(9,2)3/h9H,8H2,1-7H3
InChIKeyFSOQHDKYRKABFE-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one?
The IUPAC name of 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one (CID 90110016) is 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one is CC1CC(=O)C(C)(C)C(C)(C)C1(C)C.
What is the InChIKey of 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one?
The InChIKey is FSOQHDKYRKABFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-9-8-10(14)12(4,5)13(6,7)11(9,2)3/h9H,8H2,1-7H3.
What are the key properties of 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one?
2,2,3,3,4,4,5-heptamethylcyclohexan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5-heptamethylcyclohexan-1-one is sourced from PubChem (CID 90110016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).