[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C37H66O6 — CID 157007348

IUPAC[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H66O6/c1-4-5-6-7-12-17-22-27-34(39)28-23-18-15-20-24-29-36(40)42-32-35(31-38)43-37(41)30-25-19-14-11-9-8-10-13-16-21-26-33(2)3/h12,17,22,27,33,35,38H,4-11,13-16,18-21,23-26,28-32H2,1-3H3/b17-12-,27-22+/t35-/m0/s1
InChIKeyUNLBSEUANGRTAP-DXXLXPIJSA-N
MW606.93 g/mol
LogP9.76
Rot. Bonds31

About [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 157007348) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
PubChem CID157007348
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H66O6/c1-4-5-6-7-12-17-22-27-34(39)28-23-18-15-20-24-29-36(40)42-32-35(31-38)43-37(41)30-25-19-14-11-9-8-10-13-16-21-26-33(2)3/h12,17,22,27,33,35,38H,4-11,13-16,18-21,23-26,28-32H2,1-3H3/b17-12-,27-22+/t35-/m0/s1
InChIKeyUNLBSEUANGRTAP-DXXLXPIJSA-N
XLogP9.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157006725
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157006521
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157006936
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157003032
[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate
CID 157004647
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157002820
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157004027
[(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate
CID 157004438
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
CID 157008589
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157007551
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157007760
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate
CID 157008381

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 157007348) is [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The InChIKey is UNLBSEUANGRTAP-DXXLXPIJSA-N. The full InChI is InChI=1S/C37H66O6/c1-4-5-6-7-12-17-22-27-34(39)28-23-18-15-20-24-29-36(40)42-32-35(31-38)43-37(41)30-25-19-14-11-9-8-10-13-16-21-26-33(2)3/h12,17,22,27,33,35,38H,4-11,13-16,18-21,23-26,28-32H2,1-3H3/b17-12-,27-22+/t35-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 606.93 g/mol, XLogP of 9.76, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 157007348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).