[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate

C31H57O10P — CID 134812490

IUPAC[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(O)/C=C/C=O
InChIInChI=1S/C31H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(34)39-26-29(27-40-42(36,37)38)41-31(35)24-19-16-13-14-17-21-28(33)22-20-25-32/h20,22,25,28-29,33H,2-19,21,23-24,26-27H2,1H3,(H2,36,37,38)/b22-20+/t28?,29-/m1/s1
InChIKeyQVIJALCHDWNZAH-SROCVZBCSA-N
MW620.76 g/mol
LogP6.88
Rot. Bonds30

About [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate

[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate (PubChem CID 134812490) has the molecular formula C31H57O10P and a molecular weight of 620.76 g/mol. Its IUPAC name is [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
PubChem CID134812490
Molecular FormulaC31H57O10P
Molecular Weight620.76 g/mol
Exact Mass620.37
IUPAC Name[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(O)/C=C/C=O
InChIInChI=1S/C31H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(34)39-26-29(27-40-42(36,37)38)41-31(35)24-19-16-13-14-17-21-28(33)22-20-25-32/h20,22,25,28-29,33H,2-19,21,23-24,26-27H2,1H3,(H2,36,37,38)/b22-20+/t28?,29-/m1/s1
InChIKeyQVIJALCHDWNZAH-SROCVZBCSA-N
XLogP6.88
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 134812515
[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969701
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969717
[(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156971567
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156966394
[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 134812418
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101206047
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
CID 138213596
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate (CID 134812490) is [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(O)/C=C/C=O.
What is the InChIKey of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
The InChIKey is QVIJALCHDWNZAH-SROCVZBCSA-N. The full InChI is InChI=1S/C31H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(34)39-26-29(27-40-42(36,37)38)41-31(35)24-19-16-13-14-17-21-28(33)22-20-25-32/h20,22,25,28-29,33H,2-19,21,23-24,26-27H2,1H3,(H2,36,37,38)/b22-20+/t28?,29-/m1/s1.
What are the key properties of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate?
[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate has a molecular weight of 620.76 g/mol, XLogP of 6.88, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate is sourced from PubChem (CID 134812490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).