(3S)-3-methyl-3-pentyloxiran-2-one

C8H14O2 — CID 140973351

IUPAC(3S)-3-methyl-3-pentyloxiran-2-one
SMILESCCCCC[C@]1(C)OC1=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-8(2)7(9)10-8/h3-6H2,1-2H3/t8-/m0/s1
InChIKeyOEGGLPHIRXPEJF-QMMMGPOBSA-N
MW142.20 g/mol
LogP1.88
Rot. Bonds4

About (3S)-3-methyl-3-pentyloxiran-2-one

(3S)-3-methyl-3-pentyloxiran-2-one (PubChem CID 140973351) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S)-3-methyl-3-pentyloxiran-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-pentyloxiran-2-one
PubChem CID140973351
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S)-3-methyl-3-pentyloxiran-2-one
SMILESCCCCC[C@]1(C)OC1=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-8(2)7(9)10-8/h3-6H2,1-2H3/t8-/m0/s1
InChIKeyOEGGLPHIRXPEJF-QMMMGPOBSA-N
XLogP1.88
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.88
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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Related Compounds

(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
2-amino-5-butyl-5-methyl-1,3-oxazol-4-one
CID 131091998
5-methylidene-2,2-dipentyl-1,3-dioxane-4,6-dione
CID 139694653

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-pentyloxiran-2-one?
The IUPAC name of (3S)-3-methyl-3-pentyloxiran-2-one (CID 140973351) is (3S)-3-methyl-3-pentyloxiran-2-one.
What is the SMILES notation for (3S)-3-methyl-3-pentyloxiran-2-one?
The canonical SMILES for (3S)-3-methyl-3-pentyloxiran-2-one is CCCCC[C@]1(C)OC1=O.
What is the InChIKey of (3S)-3-methyl-3-pentyloxiran-2-one?
The InChIKey is OEGGLPHIRXPEJF-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-8(2)7(9)10-8/h3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-3-pentyloxiran-2-one?
(3S)-3-methyl-3-pentyloxiran-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-pentyloxiran-2-one is sourced from PubChem (CID 140973351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).