[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate

C25H33O8P — CID 59521474

IUPAC[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
SMILESC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C25H33O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h2,23H,3,5,7,9,11-14,16,18,20-22H2,1H3,(H2,28,29,30)/t23-/m0/s1
InChIKeyPTCXMSSHEHSEHF-QHCPKHFHSA-N
MW492.51 g/mol
LogP3.51
Rot. Bonds17

About [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate

[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate (PubChem CID 59521474) has the molecular formula C25H33O8P and a molecular weight of 492.51 g/mol. Its IUPAC name is [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
PubChem CID59521474
Molecular FormulaC25H33O8P
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
SMILESC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C25H33O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h2,23H,3,5,7,9,11-14,16,18,20-22H2,1H3,(H2,28,29,30)/t23-/m0/s1
InChIKeyPTCXMSSHEHSEHF-QHCPKHFHSA-N
XLogP3.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.51
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)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59522393
disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
CID 59522243
disodium;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 59520868
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59521210
[(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)-2-nonanoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521749
disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162084194
disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 157113768
disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 159179427

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate?
The IUPAC name of [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate (CID 59521474) is [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate is C#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate?
The InChIKey is PTCXMSSHEHSEHF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h2,23H,3,5,7,9,11-14,16,18,20-22H2,1H3,(H2,28,29,30)/t23-/m0/s1.
What are the key properties of [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate?
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate has a molecular weight of 492.51 g/mol, XLogP of 3.51, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate is sourced from PubChem (CID 59521474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).