[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate

C27H51O8P — CID 172677820

IUPAC[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate
SMILESC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C27H51O8P/c1-3-5-7-9-11-13-14-16-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-15-12-10-8-6-4-2/h4,6,25H,3,5,7-24H2,1-2H3,(H2,30,31,32)/b6-4+/t25-/m0/s1
InChIKeySFOYLQOUTWSWDO-SKFGKQHZSA-N
MW534.67 g/mol
LogP7.17
Rot. Bonds25

About [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate

[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate (PubChem CID 172677820) has the molecular formula C27H51O8P and a molecular weight of 534.67 g/mol. Its IUPAC name is [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate.

Molecular Properties

Compound Name[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate
PubChem CID172677820
Molecular FormulaC27H51O8P
Molecular Weight534.67 g/mol
Exact Mass534.33
IUPAC Name[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate
SMILESC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C27H51O8P/c1-3-5-7-9-11-13-14-16-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-15-12-10-8-6-4-2/h4,6,25H,3,5,7-24H2,1-2H3,(H2,30,31,32)/b6-4+/t25-/m0/s1
InChIKeySFOYLQOUTWSWDO-SKFGKQHZSA-N
XLogP7.17
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.17
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

[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate
CID 171362216
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate?
The IUPAC name of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate (CID 172677820) is [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate.
What is the SMILES notation for [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate?
The canonical SMILES for [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate is C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate?
The InChIKey is SFOYLQOUTWSWDO-SKFGKQHZSA-N. The full InChI is InChI=1S/C27H51O8P/c1-3-5-7-9-11-13-14-16-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-15-12-10-8-6-4-2/h4,6,25H,3,5,7-24H2,1-2H3,(H2,30,31,32)/b6-4+/t25-/m0/s1.
What are the key properties of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate?
[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate has a molecular weight of 534.67 g/mol, XLogP of 7.17, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate is sourced from PubChem (CID 172677820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).