(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane

C13H22O — CID 53350122

IUPAC(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC/C=C\[C@@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-5-6-9-12-13(4,14-12)10-7-8-11(2)3/h6,8-9,12H,5,7,10H2,1-4H3/b9-6-/t12-,13+/m0/s1
InChIKeyVSVAIEADUKXQJB-QDIXBRCLSA-N
MW194.32 g/mol
LogP3.86
Rot. Bonds5

About (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane

(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (PubChem CID 53350122) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
PubChem CID53350122
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC/C=C\[C@@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-5-6-9-12-13(4,14-12)10-7-8-11(2)3/h6,8-9,12H,5,7,10H2,1-4H3/b9-6-/t12-,13+/m0/s1
InChIKeyVSVAIEADUKXQJB-QDIXBRCLSA-N
XLogP3.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
[tert-butyl(dimethyl)silyl]-[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methanol
CID 552266
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
cis-(1R,2R)-2-(iodomethyl)-1-methyl-1-(4-methylpent-3-enyl)cyclopropane
CID 102318246
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (CID 53350122) is (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane.
What is the SMILES notation for (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is CC/C=C\[C@@H]1O[C@]1(C)CCC=C(C)C.
What is the InChIKey of (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is VSVAIEADUKXQJB-QDIXBRCLSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-9-12-13(4,14-12)10-7-8-11(2)3/h6,8-9,12H,5,7,10H2,1-4H3/b9-6-/t12-,13+/m0/s1.
What are the key properties of (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 194.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 53350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).