[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C42H84NO9P — CID 122589479

IUPAC[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C37H70O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-18,35,38H,3-16,19-34H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/b18-17-;/t35-;/m0./s1
InChIKeyCLWDGBCJZZGRBT-QXWLJZIKSA-N
MW778.11 g/mol
LogP10.12
Rot. Bonds37

About [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 122589479) has the molecular formula C42H84NO9P and a molecular weight of 778.11 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID122589479
Molecular FormulaC42H84NO9P
Molecular Weight778.11 g/mol
Exact Mass777.59
IUPAC Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C37H70O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-18,35,38H,3-16,19-34H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/b18-17-;/t35-;/m0./s1
InChIKeyCLWDGBCJZZGRBT-QXWLJZIKSA-N
XLogP10.12
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.11
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589478
[2-[(Z)-docos-13-enoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138224602
[(2R)-2,3-bis[[(Z)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 6452499
[(2R)-2-henicosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922569
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571
(3-octadec-9-enoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 133024351

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 122589479) is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is CLWDGBCJZZGRBT-QXWLJZIKSA-N. The full InChI is InChI=1S/C37H70O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-18,35,38H,3-16,19-34H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/b18-17-;/t35-;/m0./s1.
What are the key properties of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 778.11 g/mol, XLogP of 10.12, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 122589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).