(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate

C25H47O8P — CID 138247364

IUPAC(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C25H47O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h7,9,23H,3-6,8,10-22H2,1-2H3,(H2,28,29,30)/b9-7-
InChIKeyQSQSSMXMNJWESE-CLFYSBASSA-N
MW506.62 g/mol
LogP6.39
Rot. Bonds23

About (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate

(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate (PubChem CID 138247364) has the molecular formula C25H47O8P and a molecular weight of 506.62 g/mol. Its IUPAC name is (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate.

Molecular Properties

Compound Name(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
PubChem CID138247364
Molecular FormulaC25H47O8P
Molecular Weight506.62 g/mol
Exact Mass506.30
IUPAC Name(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C25H47O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h7,9,23H,3-6,8,10-22H2,1-2H3,(H2,28,29,30)/b9-7-
InChIKeyQSQSSMXMNJWESE-CLFYSBASSA-N
XLogP6.39
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.39
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)-tridec-9-enoate
CID 138255275
[(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 (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The IUPAC name of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate (CID 138247364) is (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate.
What is the SMILES notation for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The canonical SMILES for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
The InChIKey is QSQSSMXMNJWESE-CLFYSBASSA-N. The full InChI is InChI=1S/C25H47O8P/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2/h7,9,23H,3-6,8,10-22H2,1-2H3,(H2,28,29,30)/b9-7-.
What are the key properties of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate?
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate has a molecular weight of 506.62 g/mol, XLogP of 6.39, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate is sourced from PubChem (CID 138247364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).