3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal

C8H10O3 — CID 71435804

IUPAC3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal
SMILESCC(=O)C1(C)OC1C=CC=O
InChIInChI=1S/C8H10O3/c1-6(10)8(2)7(11-8)4-3-5-9/h3-5,7H,1-2H3
InChIKeyCXKGBYZSVHZMSK-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.49
Rot. Bonds3

About 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal

3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal (PubChem CID 71435804) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal
PubChem CID71435804
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal
SMILESCC(=O)C1(C)OC1C=CC=O
InChIInChI=1S/C8H10O3/c1-6(10)8(2)7(11-8)4-3-5-9/h3-5,7H,1-2H3
InChIKeyCXKGBYZSVHZMSK-UHFFFAOYSA-N
XLogP0.49
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal?
The IUPAC name of 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal (CID 71435804) is 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal.
What is the SMILES notation for 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal?
The canonical SMILES for 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal is CC(=O)C1(C)OC1C=CC=O.
What is the InChIKey of 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal?
The InChIKey is CXKGBYZSVHZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(10)8(2)7(11-8)4-3-5-9/h3-5,7H,1-2H3.
What are the key properties of 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal?
3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal has a molecular weight of 154.16 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-3-methyloxiran-2-yl)prop-2-enal is sourced from PubChem (CID 71435804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).