[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate

C34H63O6P — CID 172877887

IUPAC[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP=O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H63O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)40-32(31-39-41-37)30-38-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3/b15-13-/t32-/m0/s1
InChIKeyKZECYQGXBKQJBV-UFDIJAIZSA-N
MW598.85 g/mol
LogP11.01
Rot. Bonds32

About [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate

[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 172877887) has the molecular formula C34H63O6P and a molecular weight of 598.85 g/mol. Its IUPAC name is [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate
PubChem CID172877887
Molecular FormulaC34H63O6P
Molecular Weight598.85 g/mol
Exact Mass598.44
IUPAC Name[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP=O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H63O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)40-32(31-39-41-37)30-38-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3/b15-13-/t32-/m0/s1
InChIKeyKZECYQGXBKQJBV-UFDIJAIZSA-N
XLogP11.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 511.01
H-Bond Donors ≤ 50
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

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate?
The IUPAC name of [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate (CID 172877887) is [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate?
The canonical SMILES for [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP=O)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate?
The InChIKey is KZECYQGXBKQJBV-UFDIJAIZSA-N. The full InChI is InChI=1S/C34H63O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)40-32(31-39-41-37)30-38-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3/b15-13-/t32-/m0/s1.
What are the key properties of [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate?
[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 598.85 g/mol, XLogP of 11.01, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 172877887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).