3-(2-methyloxiran-2-yl)octan-2-one

C11H20O2 — CID 13208624

IUPAC3-(2-methyloxiran-2-yl)octan-2-one
SMILESCCCCCC(C(C)=O)C1(C)CO1
InChIInChI=1S/C11H20O2/c1-4-5-6-7-10(9(2)12)11(3)8-13-11/h10H,4-8H2,1-3H3
InChIKeyPNVLMTIKYONGQJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.56
Rot. Bonds6

About 3-(2-methyloxiran-2-yl)octan-2-one

3-(2-methyloxiran-2-yl)octan-2-one (PubChem CID 13208624) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(2-methyloxiran-2-yl)octan-2-one.

Molecular Properties

Compound Name3-(2-methyloxiran-2-yl)octan-2-one
PubChem CID13208624
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-(2-methyloxiran-2-yl)octan-2-one
SMILESCCCCCC(C(C)=O)C1(C)CO1
InChIInChI=1S/C11H20O2/c1-4-5-6-7-10(9(2)12)11(3)8-13-11/h10H,4-8H2,1-3H3
InChIKeyPNVLMTIKYONGQJ-UHFFFAOYSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methyloxiran-2-yl)octan-2-one?
The IUPAC name of 3-(2-methyloxiran-2-yl)octan-2-one (CID 13208624) is 3-(2-methyloxiran-2-yl)octan-2-one.
What is the SMILES notation for 3-(2-methyloxiran-2-yl)octan-2-one?
The canonical SMILES for 3-(2-methyloxiran-2-yl)octan-2-one is CCCCCC(C(C)=O)C1(C)CO1.
What is the InChIKey of 3-(2-methyloxiran-2-yl)octan-2-one?
The InChIKey is PNVLMTIKYONGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-10(9(2)12)11(3)8-13-11/h10H,4-8H2,1-3H3.
What are the key properties of 3-(2-methyloxiran-2-yl)octan-2-one?
3-(2-methyloxiran-2-yl)octan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxiran-2-yl)octan-2-one is sourced from PubChem (CID 13208624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).