[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate

C23H25O8P — CID 59521646

IUPAC[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
SMILESCC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIInChI=1S/C23H25O8P/c1-3-5-7-9-10-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-8-6-4-2/h21H,4,6,8,13,16,18-20H2,1-2H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyWEGPWYXULZYHCD-NRFANRHFSA-N
MW460.42 g/mol
LogP1.95
Rot. Bonds12

About [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate

[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate (PubChem CID 59521646) has the molecular formula C23H25O8P and a molecular weight of 460.42 g/mol. Its IUPAC name is [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate.

Molecular Properties

Compound Name[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
PubChem CID59521646
Molecular FormulaC23H25O8P
Molecular Weight460.42 g/mol
Exact Mass460.13
IUPAC Name[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
SMILESCC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIInChI=1S/C23H25O8P/c1-3-5-7-9-10-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-8-6-4-2/h21H,4,6,8,13,16,18-20H2,1-2H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyWEGPWYXULZYHCD-NRFANRHFSA-N
XLogP1.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 51.95
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 [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate with MolForge

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Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521749
[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
CID 59522000
[(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 [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate?
The IUPAC name of [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate (CID 59521646) is [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate.
What is the SMILES notation for [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate?
The canonical SMILES for [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate is CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate?
The InChIKey is WEGPWYXULZYHCD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25O8P/c1-3-5-7-9-10-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-8-6-4-2/h21H,4,6,8,13,16,18-20H2,1-2H3,(H2,26,27,28)/t21-/m0/s1.
What are the key properties of [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate?
[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate has a molecular weight of 460.42 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate is sourced from PubChem (CID 59521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).