[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium

C42H85NO9P+ — CID 87935618

IUPAC[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C37H71O8P.C5H14NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-7/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);7H,4-5H2,1-3H3/q;+1/b18-17-;/t35-;/m1./s1
InChIKeyIQYKJDBGSGUWDC-RYRMQHSSSA-N
MW779.11 g/mol
LogP10.75
Rot. Bonds37

About [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87935618) has the molecular formula C42H85NO9P+ and a molecular weight of 779.11 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID87935618
Molecular FormulaC42H85NO9P+
Molecular Weight779.11 g/mol
Exact Mass778.60
IUPAC Name[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C37H71O8P.C5H14NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-7/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);7H,4-5H2,1-3H3/q;+1/b18-17-;/t35-;/m1./s1
InChIKeyIQYKJDBGSGUWDC-RYRMQHSSSA-N
XLogP10.75
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 510.75
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium with MolForge

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Related Compounds

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138244829
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134763649
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134748991
[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
CID 138225683
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134772220
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-pentadec-9-enoate
CID 52928755
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138290907
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
CID 134747743
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134720312
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-octadec-11-enoate
CID 134739523
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-hexadec-9-enoate
CID 134761180
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium (CID 87935618) is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.C[N+](C)(C)CCO.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is IQYKJDBGSGUWDC-RYRMQHSSSA-N. The full InChI is InChI=1S/C37H71O8P.C5H14NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-6(2,3)4-5-7/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);7H,4-5H2,1-3H3/q;+1/b18-17-;/t35-;/m1./s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium?
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 779.11 g/mol, XLogP of 10.75, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87935618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).