[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate

C30H57O8P — CID 172877860

IUPAC[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
SMILESCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H57O8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-16-12-10-8-6-4-2/h11,13,28H,3-10,12,14-27H2,1-2H3,(H2,33,34,35)/b13-11+/t28-/m0/s1
InChIKeyHPCNOZLMAOCFKZ-LCIVRZSQSA-N
MW576.75 g/mol
LogP8.34
Rot. Bonds28

About [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate

[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate (PubChem CID 172877860) has the molecular formula C30H57O8P and a molecular weight of 576.75 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
PubChem CID172877860
Molecular FormulaC30H57O8P
Molecular Weight576.75 g/mol
Exact Mass576.38
IUPAC Name[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
SMILESCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H57O8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-16-12-10-8-6-4-2/h11,13,28H,3-10,12,14-27H2,1-2H3,(H2,33,34,35)/b13-11+/t28-/m0/s1
InChIKeyHPCNOZLMAOCFKZ-LCIVRZSQSA-N
XLogP8.34
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 58.34
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
[(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
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 134748378

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate (CID 172877860) is [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate is CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate?
The InChIKey is HPCNOZLMAOCFKZ-LCIVRZSQSA-N. The full InChI is InChI=1S/C30H57O8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-16-12-10-8-6-4-2/h11,13,28H,3-10,12,14-27H2,1-2H3,(H2,33,34,35)/b13-11+/t28-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate?
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate has a molecular weight of 576.75 g/mol, XLogP of 8.34, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate is sourced from PubChem (CID 172877860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).