ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate

C13H20O3 — CID 11310650

IUPACethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C13H20O3/c1-2-15-12(14)9-8-11-13(16-11)10-6-4-3-5-7-10/h8-11,13H,2-7H2,1H3/b9-8+/t11-,13-/m0/s1
InChIKeyKIDCDNDIANLRPZ-SXDPYWSBSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds4

About ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate (PubChem CID 11310650) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
PubChem CID11310650
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C13H20O3/c1-2-15-12(14)9-8-11-13(16-11)10-6-4-3-5-7-10/h8-11,13H,2-7H2,1H3/b9-8+/t11-,13-/m0/s1
InChIKeyKIDCDNDIANLRPZ-SXDPYWSBSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 642793
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10-Methylundec-2-en-4-olide
CID 21778197
10-Methyldodec-2-en-4-olide
CID 21778198
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
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Juvenile hormone I
CID 11197171
(S)-(+)-Massoialactone
CID 404821
(R)-Dodec-2-en-1,5-olide
CID 71351181
methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
CID 5365101
(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
CID 162875478

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate (CID 11310650) is ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The InChIKey is KIDCDNDIANLRPZ-SXDPYWSBSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-15-12(14)9-8-11-13(16-11)10-6-4-3-5-7-10/h8-11,13H,2-7H2,1H3/b9-8+/t11-,13-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11310650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).