[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate

C34H63O9P — CID 156970829

IUPAC[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C34H63O9P/c1-4-5-17-23-31-32(43-31)24-19-14-10-6-7-11-16-21-26-34(36)42-30(28-41-44(37,38)39)27-40-33(35)25-20-15-12-8-9-13-18-22-29(2)3/h14,19,29-32H,4-13,15-18,20-28H2,1-3H3,(H2,37,38,39)/b19-14-/t30-,31?,32?/m1/s1
InChIKeyRNOHFZBUDXGAMM-MEMFQHEQSA-N
MW646.84 g/mol
LogP8.74
Rot. Bonds30

About [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate

[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate (PubChem CID 156970829) has the molecular formula C34H63O9P and a molecular weight of 646.84 g/mol. Its IUPAC name is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate.

Molecular Properties

Compound Name[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
PubChem CID156970829
Molecular FormulaC34H63O9P
Molecular Weight646.84 g/mol
Exact Mass646.42
IUPAC Name[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C34H63O9P/c1-4-5-17-23-31-32(43-31)24-19-14-10-6-7-11-16-21-26-34(36)42-30(28-41-44(37,38)39)27-40-33(35)25-20-15-12-8-9-13-18-22-29(2)3/h14,19,29-32H,4-13,15-18,20-28H2,1-3H3,(H2,37,38,39)/b19-14-/t30-,31?,32?/m1/s1
InChIKeyRNOHFZBUDXGAMM-MEMFQHEQSA-N
XLogP8.74
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate with MolForge

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Related Compounds

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
CID 156971446
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
CID 156970725
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
CID 156970828
[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate
CID 156971808
[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
CID 156970867
[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971594
[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971699
[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate
CID 156971393
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 156968025
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
CID 156978507
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 156970516
[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
CID 156970869

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate?
The IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate (CID 156970829) is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate.
What is the SMILES notation for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate?
The canonical SMILES for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate?
The InChIKey is RNOHFZBUDXGAMM-MEMFQHEQSA-N. The full InChI is InChI=1S/C34H63O9P/c1-4-5-17-23-31-32(43-31)24-19-14-10-6-7-11-16-21-26-34(36)42-30(28-41-44(37,38)39)27-40-33(35)25-20-15-12-8-9-13-18-22-29(2)3/h14,19,29-32H,4-13,15-18,20-28H2,1-3H3,(H2,37,38,39)/b19-14-/t30-,31?,32?/m1/s1.
What are the key properties of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate?
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate has a molecular weight of 646.84 g/mol, XLogP of 8.74, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate is sourced from PubChem (CID 156970829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).