[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate

C34H38O5 — CID 59520895

IUPAC[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H38O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2,32,35H,3,5,7,9,11,13,15,17,19,21,23,25,27,29-31H2,1H3/t32-/m1/s1
InChIKeyKOGYFRXFOGXYQK-JGCGQSQUSA-N
MW526.67 g/mol
LogP4.57
Rot. Bonds18

About [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate

[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59520895) has the molecular formula C34H38O5 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
PubChem CID59520895
Molecular FormulaC34H38O5
Molecular Weight526.67 g/mol
Exact Mass526.27
IUPAC Name[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H38O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2,32,35H,3,5,7,9,11,13,15,17,19,21,23,25,27,29-31H2,1H3/t32-/m1/s1
InChIKeyKOGYFRXFOGXYQK-JGCGQSQUSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(2R)-3-hydroxy-2-tridecanoyloxypropyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520720
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
CID 159671221
ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
CID 159988484
ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 161384016
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520986
[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
CID 158210184
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
CID 158243664
azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160762380
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undeca-2,4,6,8,10-pentaynoate
CID 59522394
[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
CID 59521135
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate (CID 59520895) is [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?
The InChIKey is KOGYFRXFOGXYQK-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H38O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2,32,35H,3,5,7,9,11,13,15,17,19,21,23,25,27,29-31H2,1H3/t32-/m1/s1.
What are the key properties of [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?
[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 526.67 g/mol, XLogP of 4.57, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).