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

C29H55O8P — CID 171362216

IUPAC[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate
SMILESC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C29H55O8P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-28(30)35-25-27(26-36-38(32,33)34)37-29(31)24-22-20-17-12-10-8-6-4-2/h4,6,27H,3,5,7-26H2,1-2H3,(H2,32,33,34)/b6-4+/t27-/m0/s1
InChIKeyVTMLEQNTCWZSKQ-BYTZSHDISA-N
MW562.73 g/mol
LogP7.95
Rot. Bonds27

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

[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate (PubChem CID 171362216) has the molecular formula C29H55O8P and a molecular weight of 562.73 g/mol. Its IUPAC name is [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate
PubChem CID171362216
Molecular FormulaC29H55O8P
Molecular Weight562.73 g/mol
Exact Mass562.36
IUPAC Name[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate
SMILESC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C29H55O8P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-28(30)35-25-27(26-36-38(32,33)34)37-29(31)24-22-20-17-12-10-8-6-4-2/h4,6,27H,3,5,7-26H2,1-2H3,(H2,32,33,34)/b6-4+/t27-/m0/s1
InChIKeyVTMLEQNTCWZSKQ-BYTZSHDISA-N
XLogP7.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 57.95
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] tridecanoate
CID 172677820
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (E)-icos-13-enoate
CID 134725129
(1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-nonadec-9-enoate
CID 138205464
[(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131822218
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate?
The IUPAC name of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate (CID 171362216) is [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate.
What is the SMILES notation for [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate?
The canonical SMILES for [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate is C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate?
The InChIKey is VTMLEQNTCWZSKQ-BYTZSHDISA-N. The full InChI is InChI=1S/C29H55O8P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-28(30)35-25-27(26-36-38(32,33)34)37-29(31)24-22-20-17-12-10-8-6-4-2/h4,6,27H,3,5,7-26H2,1-2H3,(H2,32,33,34)/b6-4+/t27-/m0/s1.
What are the key properties of [(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate?
[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate has a molecular weight of 562.73 g/mol, XLogP of 7.95, 27 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] pentadecanoate is sourced from PubChem (CID 171362216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).