2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one

C10H18O2 — CID 87794598

IUPAC2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
SMILESCCC[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyXONMWVRMVKWXPN-SFYZADRCSA-N
MW170.25 g/mol
LogP2.17
Rot. Bonds3

About 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one

2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one (PubChem CID 87794598) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
PubChem CID87794598
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
SMILESCCC[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyXONMWVRMVKWXPN-SFYZADRCSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one (CID 87794598) is 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one is CCC[C@H]1O[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one?
The InChIKey is XONMWVRMVKWXPN-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one?
2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 87794598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).