[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate

C30H39O8P — CID 59521135

IUPAC[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H39O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h2,28H,3,5,7,9,11,13-17,19,21,23,25-27H2,1H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyRSYLXRJNLZIHCC-MUUNZHRXSA-N
MW558.61 g/mol
LogP4.68
Rot. Bonds20

About [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate

[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59521135) has the molecular formula C30H39O8P and a molecular weight of 558.61 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
PubChem CID59521135
Molecular FormulaC30H39O8P
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H39O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h2,28H,3,5,7,9,11,13-17,19,21,23,25-27H2,1H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyRSYLXRJNLZIHCC-MUUNZHRXSA-N
XLogP4.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undeca-2,4,6,8,10-pentaynoate
CID 59522394
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474
disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59522393
disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
CID 59522243
disodium;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 59520868
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59521210
[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
CID 59521646
[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
CID 59522000
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521749
disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162084194
disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 157113768
disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 159179427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate (CID 59521135) is [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate is C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?
The InChIKey is RSYLXRJNLZIHCC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H39O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h2,28H,3,5,7,9,11,13-17,19,21,23,25-27H2,1H3,(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?
[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 558.61 g/mol, XLogP of 4.68, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).