disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate

C25H35Na2O8P — CID 59521560

IUPACdisodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
SMILESCC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C25H37O8P.2Na/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2;;/h23H,3,5,7,9-14,16,18,20-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t23-;;/m1../s1
InChIKeyHNMSMABVUKCLLB-MQWQBNKOSA-L
MW540.50 g/mol
LogP-2.97
Rot. Bonds18

About disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate

disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate (PubChem CID 59521560) has the molecular formula C25H35Na2O8P and a molecular weight of 540.50 g/mol. Its IUPAC name is disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
PubChem CID59521560
Molecular FormulaC25H35Na2O8P
Molecular Weight540.50 g/mol
Exact Mass540.19
IUPAC Namedisodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
SMILESCC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C25H37O8P.2Na/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2;;/h23H,3,5,7,9-14,16,18,20-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t23-;;/m1../s1
InChIKeyHNMSMABVUKCLLB-MQWQBNKOSA-L
XLogP-2.97
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

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
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
disodium;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 157095441
disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
CID 159046178
disodium;acetamide;[(2R)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 159747403
disodium;acetamide;[(2R)-2-dodecanoyloxy-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162070354
disodium;acetamide;[(2R)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 159746740
disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
CID 158689461
disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
CID 160939957
disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
CID 159252406

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate (CID 59521560) is disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate is CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate?
The InChIKey is HNMSMABVUKCLLB-MQWQBNKOSA-L. The full InChI is InChI=1S/C25H37O8P.2Na/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2;;/h23H,3,5,7,9-14,16,18,20-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t23-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate?
disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate has a molecular weight of 540.50 g/mol, XLogP of -2.97, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate is sourced from PubChem (CID 59521560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).