[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate

C28H39O8P — CID 59522000

IUPAC[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
SMILESCC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C28H39O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-10-8-6-4-2/h26H,3,5,7,9,11-15,17,19,21,23-25H2,1-2H3,(H2,31,32,33)/t26-/m1/s1
InChIKeySQEAODLIFCXUHR-AREMUKBSSA-N
MW534.59 g/mol
LogP4.68
Rot. Bonds19

About [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate

[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate (PubChem CID 59522000) has the molecular formula C28H39O8P and a molecular weight of 534.59 g/mol. Its IUPAC name is [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
PubChem CID59522000
Molecular FormulaC28H39O8P
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
SMILESCC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C28H39O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-10-8-6-4-2/h26H,3,5,7,9,11-15,17,19,21,23-25H2,1-2H3,(H2,31,32,33)/t26-/m1/s1
InChIKeySQEAODLIFCXUHR-AREMUKBSSA-N
XLogP4.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
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-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate with MolForge

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Launch Full Analysis

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)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59521210
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
[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
CID 59521135
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)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate (CID 59522000) is [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate is CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate?
The InChIKey is SQEAODLIFCXUHR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-10-8-6-4-2/h26H,3,5,7,9,11-15,17,19,21,23-25H2,1-2H3,(H2,31,32,33)/t26-/m1/s1.
What are the key properties of [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate?
[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate has a molecular weight of 534.59 g/mol, XLogP of 4.68, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 59522000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).