1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone

C11H18O2 — CID 639017

IUPAC1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)6-5-7-11(4)10(13-11)9(3)12/h6,10H,5,7H2,1-4H3/t10-,11-/m0/s1
InChIKeyYWQNFPUNGUYGSJ-QWRGUYRKSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds4

About 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone

1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone (PubChem CID 639017) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
PubChem CID639017
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)6-5-7-11(4)10(13-11)9(3)12/h6,10H,5,7H2,1-4H3/t10-,11-/m0/s1
InChIKeyYWQNFPUNGUYGSJ-QWRGUYRKSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde
CID 534994
2R3R-epoxyneral
CID 10931830
(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 12558928
(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
(t-Butyldimethylsilyl)[3-methyl-3-(4-methyl-pent-3-enyl)-oxiran-2-yl]-methanone
CID 553327
(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 10012297
Ethyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5743639
Methyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5744350
(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 11052050
2,6-Dimethyl-2,3-epoxy-p-benzoquinone
CID 86143669
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone (CID 639017) is 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone is CC(=O)[C@@H]1O[C@@]1(C)CCC=C(C)C.
What is the InChIKey of 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone?
The InChIKey is YWQNFPUNGUYGSJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)6-5-7-11(4)10(13-11)9(3)12/h6,10H,5,7H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone?
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 639017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).