3,3,5-trimethylcyclohexan-1-one

C9H16O — CID 13398

IUPAC3,3,5-trimethylcyclohexan-1-one
SMILESCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChIKeyPOSWICCRDBKBMH-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.40
Rot. Bonds

About 3,3,5-trimethylcyclohexan-1-one

3,3,5-trimethylcyclohexan-1-one (PubChem CID 13398) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name3,3,5-trimethylcyclohexan-1-one
PubChem CID13398
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,3,5-trimethylcyclohexan-1-one
SMILESCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChIKeyPOSWICCRDBKBMH-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of 3,3,5-trimethylcyclohexan-1-one (CID 13398) is 3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for 3,3,5-trimethylcyclohexan-1-one is CC1CC(=O)CC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethylcyclohexan-1-one?
The InChIKey is POSWICCRDBKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3.
What are the key properties of 3,3,5-trimethylcyclohexan-1-one?
3,3,5-trimethylcyclohexan-1-one has a molecular weight of 140.23 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 13398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).