(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate

C34H65O8P — CID 138289307

IUPAC(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C34H65O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H2,37,38,39)/b15-14-
InChIKeyWLYUYPWGPVLWPX-PFONDFGASA-N
MW632.86 g/mol
LogP9.90
Rot. Bonds32

About (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate

(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate (PubChem CID 138289307) has the molecular formula C34H65O8P and a molecular weight of 632.86 g/mol. Its IUPAC name is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate.

Molecular Properties

Compound Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate
PubChem CID138289307
Molecular FormulaC34H65O8P
Molecular Weight632.86 g/mol
Exact Mass632.44
IUPAC Name(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
InChIInChI=1S/C34H65O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H2,37,38,39)/b15-14-
InChIKeyWLYUYPWGPVLWPX-PFONDFGASA-N
XLogP9.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 59.90
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'}

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Related Compounds

(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-pentadec-9-enoate
CID 138318968
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822
[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038

Frequently Asked Questions

What is the IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate?
The IUPAC name of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate (CID 138289307) is (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate.
What is the SMILES notation for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate?
The canonical SMILES for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate?
The InChIKey is WLYUYPWGPVLWPX-PFONDFGASA-N. The full InChI is InChI=1S/C34H65O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-6-4-2/h14-15,32H,3-13,16-31H2,1-2H3,(H2,37,38,39)/b15-14-.
What are the key properties of (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate?
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate has a molecular weight of 632.86 g/mol, XLogP of 9.90, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexacos-15-enoate is sourced from PubChem (CID 138289307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).