4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one

C14H24O4 — CID 146221417

IUPAC4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one
SMILESCC(CC(C)(C)CCC1OCCO1)C1CC(=O)O1
InChIInChI=1S/C14H24O4/c1-10(11-8-12(15)18-11)9-14(2,3)5-4-13-16-6-7-17-13/h10-11,13H,4-9H2,1-3H3
InChIKeyULKGTDNXHJWQMD-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds6

About 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one

4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one (PubChem CID 146221417) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one.

Molecular Properties

Compound Name4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one
PubChem CID146221417
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one
SMILESCC(CC(C)(C)CCC1OCCO1)C1CC(=O)O1
InChIInChI=1S/C14H24O4/c1-10(11-8-12(15)18-11)9-14(2,3)5-4-13-16-6-7-17-13/h10-11,13H,4-9H2,1-3H3
InChIKeyULKGTDNXHJWQMD-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-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 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one?
The IUPAC name of 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one (CID 146221417) is 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one.
What is the SMILES notation for 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one?
The canonical SMILES for 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one is CC(CC(C)(C)CCC1OCCO1)C1CC(=O)O1.
What is the InChIKey of 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one?
The InChIKey is ULKGTDNXHJWQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(11-8-12(15)18-11)9-14(2,3)5-4-13-16-6-7-17-13/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one?
4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one is sourced from PubChem (CID 146221417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).