2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane

C13H17ClO — CID 83931196

IUPAC2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane
SMILESCCC1OC1C(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-3-12-13(15-12)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3
InChIKeyMKGOMTMNENABOS-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.70
Rot. Bonds4

About 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane

2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane (PubChem CID 83931196) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane
PubChem CID83931196
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane
SMILESCCC1OC1C(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-3-12-13(15-12)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3
InChIKeyMKGOMTMNENABOS-UHFFFAOYSA-N
XLogP3.70
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane?
The IUPAC name of 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane (CID 83931196) is 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane.
What is the SMILES notation for 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane?
The canonical SMILES for 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane is CCC1OC1C(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane?
The InChIKey is MKGOMTMNENABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-3-12-13(15-12)9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane?
2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane has a molecular weight of 224.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane is sourced from PubChem (CID 83931196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).