3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde

C10H16O3 — CID 71365589

IUPAC3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde
SMILESCC1(C)OC1CCC1(C)OC1C=O
InChIInChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3
InChIKeyZERBAVAPQBRAGH-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.30
Rot. Bonds4

About 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde

3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde (PubChem CID 71365589) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde
PubChem CID71365589
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde
SMILESCC1(C)OC1CCC1(C)OC1C=O
InChIInChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3
InChIKeyZERBAVAPQBRAGH-UHFFFAOYSA-N
XLogP1.30
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde?
The IUPAC name of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde (CID 71365589) is 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde.
What is the SMILES notation for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde?
The canonical SMILES for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde is CC1(C)OC1CCC1(C)OC1C=O.
What is the InChIKey of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde?
The InChIKey is ZERBAVAPQBRAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde?
3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxirane-2-carbaldehyde is sourced from PubChem (CID 71365589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).