[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate

C11H18O3 — CID 57205835

IUPAC[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
SMILESC=CCCC[C@]1(C)O[C@H]1COC(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-11(3)10(14-11)8-13-9(2)12/h4,10H,1,5-8H2,2-3H3/t10-,11-/m0/s1
InChIKeyWOTRWKZYNXNFDL-QWRGUYRKSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate

[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate (PubChem CID 57205835) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
PubChem CID57205835
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
SMILESC=CCCC[C@]1(C)O[C@H]1COC(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-11(3)10(14-11)8-13-9(2)12/h4,10H,1,5-8H2,2-3H3/t10-,11-/m0/s1
InChIKeyWOTRWKZYNXNFDL-QWRGUYRKSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
CID 162941072
hex-5-enyl acetate
CID 537536
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane
CID 88875679
[(E)-2-methyl-5-[(2R,3R)-2-methyl-3-[2-[(2S,3S)-2-methyl-3-[tri(propan-2-yl)silyloxymethyl]oxiran-2-yl]ethyl]oxiran-2-yl]pent-2-enyl] acetate
CID 134942520
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 90339201
[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 139666561
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate (CID 57205835) is [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate is C=CCCC[C@]1(C)O[C@H]1COC(C)=O.
What is the InChIKey of [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate?
The InChIKey is WOTRWKZYNXNFDL-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-11(3)10(14-11)8-13-9(2)12/h4,10H,1,5-8H2,2-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate?
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate is sourced from PubChem (CID 57205835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).