disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate

C25H31Na2O8P — CID 59521410

IUPACdisodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate
SMILESCC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C25H33O8P.2Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(27)33-25(22-31-34(28,29)30)32-23(26)20-18-16-14-10-8-6-4-2;;/h25H,3,5,7,9,11-13,15,17,19,21-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t25-;;/m1../s1
InChIKeyHJJQAIWQGWXTTR-KHZPMNTOSA-L
MW536.47 g/mol
LogP-3.40
Rot. Bonds16

About disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate

disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate (PubChem CID 59521410) has the molecular formula C25H31Na2O8P and a molecular weight of 536.47 g/mol. Its IUPAC name is disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate
PubChem CID59521410
Molecular FormulaC25H31Na2O8P
Molecular Weight536.47 g/mol
Exact Mass536.16
IUPAC Namedisodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate
SMILESCC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C25H33O8P.2Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(27)33-25(22-31-34(28,29)30)32-23(26)20-18-16-14-10-8-6-4-2;;/h25H,3,5,7,9,11-13,15,17,19,21-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t25-;;/m1../s1
InChIKeyHJJQAIWQGWXTTR-KHZPMNTOSA-L
XLogP-3.40
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 5-3.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate
CID 59520850
disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
CID 59521560
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;azane;[(1R)-2-deca-2,4,6,8-tetraynoyloxy-1-dodecanoyloxyethyl] phosphate;molecular hydrogen
CID 157209620
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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate?
The IUPAC name of disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate (CID 59521410) is disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate.
What is the SMILES notation for disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate?
The canonical SMILES for disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate is CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate?
The InChIKey is HJJQAIWQGWXTTR-KHZPMNTOSA-L. The full InChI is InChI=1S/C25H33O8P.2Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(27)33-25(22-31-34(28,29)30)32-23(26)20-18-16-14-10-8-6-4-2;;/h25H,3,5,7,9,11-13,15,17,19,21-22H2,1-2H3,(H2,28,29,30);;/q;2*+1/p-2/t25-;;/m1../s1.
What are the key properties of disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate?
disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate has a molecular weight of 536.47 g/mol, XLogP of -3.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate is sourced from PubChem (CID 59521410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).