methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate

C12H20O3 — CID 101237655

IUPACmethyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
SMILESCCCCCC[C@@H]1O[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-10-11(15-10)8-9-12(13)14-2/h8-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1
InChIKeyGMPSLTPPFQEXGU-WRSFFWLLSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate (PubChem CID 101237655) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
PubChem CID101237655
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
SMILESCCCCCC[C@@H]1O[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-10-11(15-10)8-9-12(13)14-2/h8-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1
InChIKeyGMPSLTPPFQEXGU-WRSFFWLLSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
CID 156679704
methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
CID 15399679
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate
CID 123597709
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate
CID 101098543
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
CID 54261110
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate (CID 101237655) is methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate is CCCCCC[C@@H]1O[C@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The InChIKey is GMPSLTPPFQEXGU-WRSFFWLLSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-7-10-11(15-10)8-9-12(13)14-2/h8-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 101237655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).