1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one

C8H13ClO2 — CID 86041566

IUPAC1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one
SMILESCCC1OC1(Cl)C(=O)C(C)C
InChIInChI=1S/C8H13ClO2/c1-4-6-8(9,11-6)7(10)5(2)3/h5-6H,4H2,1-3H3
InChIKeyVPJGSUBJPNNHQT-UHFFFAOYSA-N
MW176.64 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one

1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one (PubChem CID 86041566) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one
PubChem CID86041566
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one
SMILESCCC1OC1(Cl)C(=O)C(C)C
InChIInChI=1S/C8H13ClO2/c1-4-6-8(9,11-6)7(10)5(2)3/h5-6H,4H2,1-3H3
InChIKeyVPJGSUBJPNNHQT-UHFFFAOYSA-N
XLogP1.96
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one (CID 86041566) is 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one is CCC1OC1(Cl)C(=O)C(C)C.
What is the InChIKey of 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one?
The InChIKey is VPJGSUBJPNNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-6-8(9,11-6)7(10)5(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one?
1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one has a molecular weight of 176.64 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 86041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).