5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one

C13H24O3 — CID 146020070

IUPAC5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one
SMILESCC(CC(=O)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-9(7-11(14)12(2,3)4)10-8-15-13(5,6)16-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyABCUYILWFMFAPT-QVDQXJPCSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds3

About 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one

5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one (PubChem CID 146020070) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one
PubChem CID146020070
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one
SMILESCC(CC(=O)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-9(7-11(14)12(2,3)4)10-8-15-13(5,6)16-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyABCUYILWFMFAPT-QVDQXJPCSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-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 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one?
The IUPAC name of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one (CID 146020070) is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one is CC(CC(=O)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one?
The InChIKey is ABCUYILWFMFAPT-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(7-11(14)12(2,3)4)10-8-15-13(5,6)16-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1.
What are the key properties of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one?
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one is sourced from PubChem (CID 146020070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).