[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate

C36H66O6 — CID 157007156

IUPAC[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C36H66O6/c1-4-5-19-25-33-34(42-33)26-21-16-12-9-10-14-18-23-28-36(39)41-32(29-37)30-40-35(38)27-22-17-13-8-6-7-11-15-20-24-31(2)3/h16,21,31-34,37H,4-15,17-20,22-30H2,1-3H3/b21-16-/t32-,33?,34?/m0/s1
InChIKeyNOKOUMRHEFNZBZ-NMWGUUTGSA-N
MW594.92 g/mol
LogP9.41
Rot. Bonds30

About [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate

[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate (PubChem CID 157007156) has the molecular formula C36H66O6 and a molecular weight of 594.92 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
PubChem CID157007156
Molecular FormulaC36H66O6
Molecular Weight594.92 g/mol
Exact Mass594.49
IUPAC Name[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C36H66O6/c1-4-5-19-25-33-34(42-33)26-21-16-12-9-10-14-18-23-28-36(39)41-32(29-37)30-40-35(38)27-22-17-13-8-6-7-11-15-20-24-31(2)3/h16,21,31-34,37H,4-15,17-20,22-30H2,1-3H3/b21-16-/t32-,33?,34?/m0/s1
InChIKeyNOKOUMRHEFNZBZ-NMWGUUTGSA-N
XLogP9.41
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
CID 157007567
[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
CID 157007153
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
CID 157008189
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157005162
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002505
[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
CID 157004343
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002713
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
CID 156970829
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
CID 156970725
[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
CID 156971446

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate (CID 157007156) is [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate?
The InChIKey is NOKOUMRHEFNZBZ-NMWGUUTGSA-N. The full InChI is InChI=1S/C36H66O6/c1-4-5-19-25-33-34(42-33)26-21-16-12-9-10-14-18-23-28-36(39)41-32(29-37)30-40-35(38)27-22-17-13-8-6-7-11-15-20-24-31(2)3/h16,21,31-34,37H,4-15,17-20,22-30H2,1-3H3/b21-16-/t32-,33?,34?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate?
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate has a molecular weight of 594.92 g/mol, XLogP of 9.41, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 157007156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).