1-(3-butyloxiran-2-yl)ethanone

C8H14O2 — CID 538285

IUPAC1-(3-butyloxiran-2-yl)ethanone
SMILESCCCCC1OC1C(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-7-8(10-7)6(2)9/h7-8H,3-5H2,1-2H3
InChIKeyVKRREPCLXWIPRW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.53
Rot. Bonds4

About 1-(3-butyloxiran-2-yl)ethanone

1-(3-butyloxiran-2-yl)ethanone (PubChem CID 538285) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(3-butyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-butyloxiran-2-yl)ethanone
PubChem CID538285
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-(3-butyloxiran-2-yl)ethanone
SMILESCCCCC1OC1C(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-7-8(10-7)6(2)9/h7-8H,3-5H2,1-2H3
InChIKeyVKRREPCLXWIPRW-UHFFFAOYSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(3-butyloxiran-2-yl)ethanone 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

2,3-Epoxyoctanal
CID 11804864
3-Heptyloxirane-2-carbaldehyde
CID 55253565
2,3-Epoxyheptanal
CID 18606879
2,3-Epoxydecanal
CID 71587390
trans-2,3-Epoxyoctanal
CID 6429294
3-Pentyloxirane-2-carbaldehyde
CID 13694693
3-Butyloxirane-2-carbaldehyde
CID 19876973
3,4-Epoxy-2-dodecanone
CID 14701078
13-Oxabicyclo[10.1.0]tridecan-2-one
CID 10241795
3,4-Epoxyheptan-2-one
CID 11228807
2,3-Epoxycyclooctanone
CID 12215837
3-Octyloxirane-2-carbaldehyde
CID 13722913

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-butyloxiran-2-yl)ethanone (CID 538285) is 1-(3-butyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-butyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-butyloxiran-2-yl)ethanone is CCCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-butyloxiran-2-yl)ethanone?
The InChIKey is VKRREPCLXWIPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-7-8(10-7)6(2)9/h7-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-butyloxiran-2-yl)ethanone?
1-(3-butyloxiran-2-yl)ethanone has a molecular weight of 142.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyloxiran-2-yl)ethanone is sourced from PubChem (CID 538285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).