3-butan-2-yl-3H-dioxole

C7H12O2 — CID 18341890

IUPAC3-butan-2-yl-3H-dioxole
SMILESCCC(C)C1C=COO1
InChIInChI=1S/C7H12O2/c1-3-6(2)7-4-5-8-9-7/h4-7H,3H2,1-2H3
InChIKeyJRJLBTGYNMHASF-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.88
Rot. Bonds2

About 3-butan-2-yl-3H-dioxole

3-butan-2-yl-3H-dioxole (PubChem CID 18341890) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-butan-2-yl-3H-dioxole.

Molecular Properties

Compound Name3-butan-2-yl-3H-dioxole
PubChem CID18341890
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-butan-2-yl-3H-dioxole
SMILESCCC(C)C1C=COO1
InChIInChI=1S/C7H12O2/c1-3-6(2)7-4-5-8-9-7/h4-7H,3H2,1-2H3
InChIKeyJRJLBTGYNMHASF-UHFFFAOYSA-N
XLogP1.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-3H-dioxole with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
CID 134979643
3-propyl-3H-dioxole
CID 19989254
3-propan-2-yl-3H-dioxole
CID 20201805
3-butan-2-yl-3H-dioxole;propane
CID 158632811
(3R,4S)-3-methyl-4-prop-2-enyldioxolane
CID 14417010

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3H-dioxole?
The IUPAC name of 3-butan-2-yl-3H-dioxole (CID 18341890) is 3-butan-2-yl-3H-dioxole.
What is the SMILES notation for 3-butan-2-yl-3H-dioxole?
The canonical SMILES for 3-butan-2-yl-3H-dioxole is CCC(C)C1C=COO1.
What is the InChIKey of 3-butan-2-yl-3H-dioxole?
The InChIKey is JRJLBTGYNMHASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(2)7-4-5-8-9-7/h4-7H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-3H-dioxole?
3-butan-2-yl-3H-dioxole has a molecular weight of 128.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3H-dioxole is sourced from PubChem (CID 18341890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).