2,2-dimethyl-1-(oxan-4-yl)propan-1-one

C10H18O2 — CID 58961150

IUPAC2,2-dimethyl-1-(oxan-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1CCOCC1
InChIInChI=1S/C10H18O2/c1-10(2,3)9(11)8-4-6-12-7-5-8/h8H,4-7H2,1-3H3
InChIKeyCLDNXQLDFSYGPH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds1

About 2,2-dimethyl-1-(oxan-4-yl)propan-1-one

2,2-dimethyl-1-(oxan-4-yl)propan-1-one (PubChem CID 58961150) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(oxan-4-yl)propan-1-one
PubChem CID58961150
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethyl-1-(oxan-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1CCOCC1
InChIInChI=1S/C10H18O2/c1-10(2,3)9(11)8-4-6-12-7-5-8/h8H,4-7H2,1-3H3
InChIKeyCLDNXQLDFSYGPH-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-1-(oxan-4-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(oxan-4-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(oxan-4-yl)propan-1-one (CID 58961150) is 2,2-dimethyl-1-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(oxan-4-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(oxan-4-yl)propan-1-one is CC(C)(C)C(=O)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-1-(oxan-4-yl)propan-1-one?
The InChIKey is CLDNXQLDFSYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2,3)9(11)8-4-6-12-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(oxan-4-yl)propan-1-one?
2,2-dimethyl-1-(oxan-4-yl)propan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 58961150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).