1-(2-methyloxiran-2-yl)prop-2-en-1-one

C6H8O2 — CID 163953871

IUPAC1-(2-methyloxiran-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CO1
InChIInChI=1S/C6H8O2/c1-3-5(7)6(2)4-8-6/h3H,1,4H2,2H3
InChIKeySBRDJWZNBPFCAB-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.53
Rot. Bonds2

About 1-(2-methyloxiran-2-yl)prop-2-en-1-one

1-(2-methyloxiran-2-yl)prop-2-en-1-one (PubChem CID 163953871) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 1-(2-methyloxiran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methyloxiran-2-yl)prop-2-en-1-one
PubChem CID163953871
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name1-(2-methyloxiran-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CO1
InChIInChI=1S/C6H8O2/c1-3-5(7)6(2)4-8-6/h3H,1,4H2,2H3
InChIKeySBRDJWZNBPFCAB-UHFFFAOYSA-N
XLogP0.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Crotonoyl-2-methyloxirane
CID 14196628
1-(Oxiran-2-yl)prop-2-en-1-one
CID 22221739
4-Methoxy-4-methylpent-1-en-3-one
CID 20397467
1-(3-Methyloxiran-2-yl)prop-2-en-1-one
CID 158825461
2-Methyl-1-(2-methyloxiran-2-yl)prop-2-en-1-one
CID 159411975
(Z)-4-methyl-1-(2-methyloxiran-2-yl)pent-2-en-1-one
CID 177831166

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methyloxiran-2-yl)prop-2-en-1-one (CID 163953871) is 1-(2-methyloxiran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methyloxiran-2-yl)prop-2-en-1-one is C=CC(=O)C1(C)CO1.
What is the InChIKey of 1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The InChIKey is SBRDJWZNBPFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5(7)6(2)4-8-6/h3H,1,4H2,2H3.
What are the key properties of 1-(2-methyloxiran-2-yl)prop-2-en-1-one?
1-(2-methyloxiran-2-yl)prop-2-en-1-one has a molecular weight of 112.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxiran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 163953871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).