[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate

C37H69O8P — CID 134742323

IUPAC[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H69O8P/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/h3,19,21,35H,1,4-18,20,22-34H2,2H3,(H2,40,41,42)/b21-19+/t35-/m1/s1
InChIKeyJTNXMSBNYUYNQY-PPFWKCIKSA-N
MW672.93 g/mol
LogP10.85
Rot. Bonds35

About [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate

[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate (PubChem CID 134742323) has the molecular formula C37H69O8P and a molecular weight of 672.93 g/mol. Its IUPAC name is [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate.

Molecular Properties

Compound Name[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
PubChem CID134742323
Molecular FormulaC37H69O8P
Molecular Weight672.93 g/mol
Exact Mass672.47
IUPAC Name[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H69O8P/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/h3,19,21,35H,1,4-18,20,22-34H2,2H3,(H2,40,41,42)/b21-19+/t35-/m1/s1
InChIKeyJTNXMSBNYUYNQY-PPFWKCIKSA-N
XLogP10.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 510.85
H-Bond Donors ≤ 52
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'}

Analyze [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate with MolForge

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Related Compounds

[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134725611
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
CID 134768062
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] octadecanoate
CID 134739666
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134753864
[(2R)-1-octadec-17-enoyloxy-3-phosphonooxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate
CID 134758213
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134772361
[1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138284894
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate
CID 134754229
[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
CID 52928785
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) (Z)-nonadec-9-enoate
CID 138301972

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The IUPAC name of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate (CID 134742323) is [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate.
What is the SMILES notation for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The canonical SMILES for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The InChIKey is JTNXMSBNYUYNQY-PPFWKCIKSA-N. The full InChI is InChI=1S/C37H69O8P/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/h3,19,21,35H,1,4-18,20,22-34H2,2H3,(H2,40,41,42)/b21-19+/t35-/m1/s1.
What are the key properties of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate has a molecular weight of 672.93 g/mol, XLogP of 10.85, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate is sourced from PubChem (CID 134742323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).