[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate

C30H31O8P — CID 59521210

IUPAC[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C30H31O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h28H,4,6,8,10,12,18,21,23,25-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyGHIREBSYQHEPHB-MUUNZHRXSA-N
MW550.54 g/mol
LogP3.13
Rot. Bonds15

About [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate

[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate (PubChem CID 59521210) has the molecular formula C30H31O8P and a molecular weight of 550.54 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate.

Molecular Properties

Compound Name[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
PubChem CID59521210
Molecular FormulaC30H31O8P
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C30H31O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h28H,4,6,8,10,12,18,21,23,25-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyGHIREBSYQHEPHB-MUUNZHRXSA-N
XLogP3.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.13
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)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate with MolForge

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Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521749
[(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)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
CID 59521135
disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
CID 59521560
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undeca-2,4,6,8,10-pentaynoate
CID 59522394
disodium;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
CID 59520641
disodium;[(2R)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 59521982
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474
disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 157095441
disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane
CID 162218539
disodium;[(2S)-3-deca-2,4,6,8-tetraynoyloxy-2-dodecanoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 160720334

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The IUPAC name of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate (CID 59521210) is [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate.
What is the SMILES notation for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The canonical SMILES for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate is CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The InChIKey is GHIREBSYQHEPHB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h28H,4,6,8,10,12,18,21,23,25-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate has a molecular weight of 550.54 g/mol, XLogP of 3.13, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate is sourced from PubChem (CID 59521210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).