(3S)-3-butyloxetan-2-one

C7H12O2 — CID 11491937

IUPAC(3S)-3-butyloxetan-2-one
SMILESCCCC[C@H]1COC1=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyFFZVPXMJDFPNJP-LURJTMIESA-N
MW128.17 g/mol
LogP1.35
Rot. Bonds3

About (3S)-3-butyloxetan-2-one

(3S)-3-butyloxetan-2-one (PubChem CID 11491937) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S)-3-butyloxetan-2-one.

Molecular Properties

Compound Name(3S)-3-butyloxetan-2-one
PubChem CID11491937
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S)-3-butyloxetan-2-one
SMILESCCCC[C@H]1COC1=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyFFZVPXMJDFPNJP-LURJTMIESA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyloxetan-2-one
CID 165020567
3-butyloxan-2-one;ethane
CID 142135562
3-butyl-6-pentyl-2,3-dihydropyran-4-one
CID 10561126
12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione
CID 14045213
4-butyl-5-oxooxolane-3-carbaldehyde
CID 13085650
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
3-butyloxiran-2-one
CID 18762090
(3R)-3-(2-oxobutyl)oxetan-2-one
CID 59097298
(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
4-butyl-1,3-dioxolan-2-one
CID 162009451
3-(2-methylpropyl)oxetan-2-one
CID 23090013
(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyloxetan-2-one?
The IUPAC name of (3S)-3-butyloxetan-2-one (CID 11491937) is (3S)-3-butyloxetan-2-one.
What is the SMILES notation for (3S)-3-butyloxetan-2-one?
The canonical SMILES for (3S)-3-butyloxetan-2-one is CCCC[C@H]1COC1=O.
What is the InChIKey of (3S)-3-butyloxetan-2-one?
The InChIKey is FFZVPXMJDFPNJP-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-6-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-butyloxetan-2-one?
(3S)-3-butyloxetan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyloxetan-2-one is sourced from PubChem (CID 11491937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).