3-decyldioxirane-3-carbaldehyde

C12H22O3 — CID 18461951

IUPAC3-decyldioxirane-3-carbaldehyde
SMILESCCCCCCCCCCC1(C=O)OO1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-12(11-13)14-15-12/h11H,2-10H2,1H3
InChIKeyQAWGFXMJQYJOMO-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.37
Rot. Bonds10

About 3-decyldioxirane-3-carbaldehyde

3-decyldioxirane-3-carbaldehyde (PubChem CID 18461951) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-decyldioxirane-3-carbaldehyde.

Molecular Properties

Compound Name3-decyldioxirane-3-carbaldehyde
PubChem CID18461951
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-decyldioxirane-3-carbaldehyde
SMILESCCCCCCCCCCC1(C=O)OO1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-12(11-13)14-15-12/h11H,2-10H2,1H3
InChIKeyQAWGFXMJQYJOMO-UHFFFAOYSA-N
XLogP3.37
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-decyldioxirane-3-carbaldehyde 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

(2R)-2-octyloxirane-2-carbaldehyde
CID 135065142
3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
CID 10745423
3-ethyl-3-octyldioxirane
CID 89239410
dimethyl(nonadecyl)alumane
CID 142743873
N,N-dimethylformamide;dodecane
CID 174900991
3-methyl-3-octyloxetane
CID 162658167
(3-heptadecyldioxiran-3-yl)oxysilane
CID 173121350
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797
1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
CID 22042318
decane;heptane
CID 159049036
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772

Frequently Asked Questions

What is the IUPAC name of 3-decyldioxirane-3-carbaldehyde?
The IUPAC name of 3-decyldioxirane-3-carbaldehyde (CID 18461951) is 3-decyldioxirane-3-carbaldehyde.
What is the SMILES notation for 3-decyldioxirane-3-carbaldehyde?
The canonical SMILES for 3-decyldioxirane-3-carbaldehyde is CCCCCCCCCCC1(C=O)OO1.
What is the InChIKey of 3-decyldioxirane-3-carbaldehyde?
The InChIKey is QAWGFXMJQYJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-12(11-13)14-15-12/h11H,2-10H2,1H3.
What are the key properties of 3-decyldioxirane-3-carbaldehyde?
3-decyldioxirane-3-carbaldehyde has a molecular weight of 214.30 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyldioxirane-3-carbaldehyde is sourced from PubChem (CID 18461951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).