1-(1,3-dioxolan-2-yl)hexan-1-one

C9H16O3 — CID 66780499

IUPAC1-(1,3-dioxolan-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1OCCO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8(10)9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyYUHWUMGOCFHJTG-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds5

About 1-(1,3-dioxolan-2-yl)hexan-1-one

1-(1,3-dioxolan-2-yl)hexan-1-one (PubChem CID 66780499) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)hexan-1-one
PubChem CID66780499
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(1,3-dioxolan-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1OCCO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8(10)9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyYUHWUMGOCFHJTG-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3-dioxolan-2-yl)hexan-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 1-(1,3-dioxolan-2-yl)hexan-1-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)hexan-1-one (CID 66780499) is 1-(1,3-dioxolan-2-yl)hexan-1-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)hexan-1-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)hexan-1-one is CCCCCC(=O)C1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)hexan-1-one?
The InChIKey is YUHWUMGOCFHJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-8(10)9-11-6-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)hexan-1-one?
1-(1,3-dioxolan-2-yl)hexan-1-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)hexan-1-one is sourced from PubChem (CID 66780499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).