[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate

C26H31O8P — CID 59521589

IUPAC[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate
SMILESC#CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C26H31O8P/c1-3-5-7-9-11-13-14-16-18-20-22-25(28)34-26(23-32-35(29,30)31)33-24(27)21-19-17-15-12-10-8-6-4-2/h2,26H,3,5,7,9,11,13-14,16,18,20,22-23H2,1H3,(H2,29,30,31)/t26-/m1/s1
InChIKeyZKACJFYILDAMCF-AREMUKBSSA-N
MW502.50 g/mol
LogP3.47
Rot. Bonds16

About [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate

[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate (PubChem CID 59521589) has the molecular formula C26H31O8P and a molecular weight of 502.50 g/mol. Its IUPAC name is [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate.

Molecular Properties

Compound Name[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate
PubChem CID59521589
Molecular FormulaC26H31O8P
Molecular Weight502.50 g/mol
Exact Mass502.18
IUPAC Name[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate
SMILESC#CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C26H31O8P/c1-3-5-7-9-11-13-14-16-18-20-22-25(28)34-26(23-32-35(29,30)31)33-24(27)21-19-17-15-12-10-8-6-4-2/h2,26H,3,5,7,9,11,13-14,16,18,20,22-23H2,1H3,(H2,29,30,31)/t26-/m1/s1
InChIKeyZKACJFYILDAMCF-AREMUKBSSA-N
XLogP3.47
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate with MolForge

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Related Compounds

disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate
CID 59520850
[(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
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474
disodium;[(2S)-2-deca-2,4,6,8-tetraynoyloxy-2-tridecanoyloxyethyl] phosphate
CID 59521410
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate?
The IUPAC name of [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate (CID 59521589) is [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate.
What is the SMILES notation for [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate?
The canonical SMILES for [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate is C#CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate?
The InChIKey is ZKACJFYILDAMCF-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31O8P/c1-3-5-7-9-11-13-14-16-18-20-22-25(28)34-26(23-32-35(29,30)31)33-24(27)21-19-17-15-12-10-8-6-4-2/h2,26H,3,5,7,9,11,13-14,16,18,20,22-23H2,1H3,(H2,29,30,31)/t26-/m1/s1.
What are the key properties of [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate?
[(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate has a molecular weight of 502.50 g/mol, XLogP of 3.47, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-phosphonooxy-1-undeca-2,4,6,8,10-pentaynoyloxyethyl] tridecanoate is sourced from PubChem (CID 59521589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).