(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate

C31H59O8P — CID 138268931

IUPAC(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C31H59O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h13-14,29H,3-12,15-28H2,1-2H3,(H2,34,35,36)/b14-13-
InChIKeyUARCTMUVJALMHM-YPKPFQOOSA-N
MW590.78 g/mol
LogP8.73
Rot. Bonds29

About (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate

(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate (PubChem CID 138268931) has the molecular formula C31H59O8P and a molecular weight of 590.78 g/mol. Its IUPAC name is (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate
PubChem CID138268931
Molecular FormulaC31H59O8P
Molecular Weight590.78 g/mol
Exact Mass590.39
IUPAC Name(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C31H59O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h13-14,29H,3-12,15-28H2,1-2H3,(H2,34,35,36)/b14-13-
InChIKeyUARCTMUVJALMHM-YPKPFQOOSA-N
XLogP8.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 58.73
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

[(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
[(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
[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
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861

Frequently Asked Questions

What is the IUPAC name of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate?
The IUPAC name of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate (CID 138268931) is (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate.
What is the SMILES notation for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate?
The canonical SMILES for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate?
The InChIKey is UARCTMUVJALMHM-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H59O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h13-14,29H,3-12,15-28H2,1-2H3,(H2,34,35,36)/b14-13-.
What are the key properties of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate?
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate has a molecular weight of 590.78 g/mol, XLogP of 8.73, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate is sourced from PubChem (CID 138268931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).