[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

C42H83O8P — CID 87503209

IUPAC[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](COC(C(O)CO)P(=O)(O)O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-40(39-50-42(41(44)37-43)51(45,46)47)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-44H,3-16,21-39H2,1-2H3,(H2,45,46,47)/b19-17-,20-18-/t40-,41?,42?/m1/s1
InChIKeyILMCTTFVDDQPJO-NYSLQNTISA-N
MW747.09 g/mol
LogP11.34
Rot. Bonds41

About [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87503209) has the molecular formula C42H83O8P and a molecular weight of 747.09 g/mol. Its IUPAC name is [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
PubChem CID87503209
Molecular FormulaC42H83O8P
Molecular Weight747.09 g/mol
Exact Mass746.58
IUPAC Name[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](COC(C(O)CO)P(=O)(O)O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-40(39-50-42(41(44)37-43)51(45,46)47)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-44H,3-16,21-39H2,1-2H3,(H2,45,46,47)/b19-17-,20-18-/t40-,41?,42?/m1/s1
InChIKeyILMCTTFVDDQPJO-NYSLQNTISA-N
XLogP11.34
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.09
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 140576378
[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522859
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The IUPAC name of [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87503209) is [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COC(C(O)CO)P(=O)(O)O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The InChIKey is ILMCTTFVDDQPJO-NYSLQNTISA-N. The full InChI is InChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-40(39-50-42(41(44)37-43)51(45,46)47)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-44H,3-16,21-39H2,1-2H3,(H2,45,46,47)/b19-17-,20-18-/t40-,41?,42?/m1/s1.
What are the key properties of [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
[1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 747.09 g/mol, XLogP of 11.34, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87503209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).