methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

C21H32O3 — CID 101140805

IUPACmethyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
SMILES[2H]/C(C/C=C\C=C\C=C\[C@@H]1O[C@H]1CC([2H])C([2H])C(=O)OC)=C(\[2H])CCCCC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1/i7D,8D,15D,18D/t15?,18?,19-,20-
InChIKeyWTKAVFHPLJFCMZ-UREGQSFQSA-N
MW336.51 g/mol
LogP5.29
Rot. Bonds13

About methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (PubChem CID 101140805) has the molecular formula C21H32O3 and a molecular weight of 336.51 g/mol. Its IUPAC name is methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
PubChem CID101140805
Molecular FormulaC21H32O3
Molecular Weight336.51 g/mol
Exact Mass336.26
IUPAC Namemethyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
SMILES[2H]/C(C/C=C\C=C\C=C\[C@@H]1O[C@H]1CC([2H])C([2H])C(=O)OC)=C(\[2H])CCCCC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1/i7D,8D,15D,18D/t15?,18?,19-,20-
InChIKeyWTKAVFHPLJFCMZ-UREGQSFQSA-N
XLogP5.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.51
LogP ≤ 55.29
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (CID 101140805) is methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is [2H]/C(C/C=C\C=C\C=C\[C@@H]1O[C@H]1CC([2H])C([2H])C(=O)OC)=C(\[2H])CCCCC.
What is the InChIKey of methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?
The InChIKey is WTKAVFHPLJFCMZ-UREGQSFQSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1/i7D,8D,15D,18D/t15?,18?,19-,20-.
What are the key properties of methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?
methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate has a molecular weight of 336.51 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 101140805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).