[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

C38H73O10P — CID 138237471

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C38H73O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-38(42)48-36(33-45-37(41)29-27-25-8-6-4-2)34-47-49(43,44)46-32-35(40)31-39/h15-16,35-36,39-40H,3-14,17-34H2,1-2H3,(H,43,44)/b16-15-
InChIKeyPNUQPNSXSNCKCY-NXVVXOECSA-N
MW720.97 g/mol
LogP9.67
Rot. Bonds37

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138237471) has the molecular formula C38H73O10P and a molecular weight of 720.97 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
PubChem CID138237471
Molecular FormulaC38H73O10P
Molecular Weight720.97 g/mol
Exact Mass720.49
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C38H73O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-38(42)48-36(33-45-37(41)29-27-25-8-6-4-2)34-47-49(43,44)46-32-35(40)31-39/h15-16,35-36,39-40H,3-14,17-34H2,1-2H3,(H,43,44)/b16-15-
InChIKeyPNUQPNSXSNCKCY-NXVVXOECSA-N
XLogP9.67
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (E)-icos-13-enoate
CID 134735497
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (E)-octadec-7-enoate
CID 134754350
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926504
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134726245
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
CID 102515281
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (E)-pentadec-9-enoate
CID 134734409
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] heptadecanoate
CID 138271698
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-enoate
CID 53480614
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] octadecanoate
CID 162822330

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138237471) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?
The InChIKey is PNUQPNSXSNCKCY-NXVVXOECSA-N. The full InChI is InChI=1S/C38H73O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-38(42)48-36(33-45-37(41)29-27-25-8-6-4-2)34-47-49(43,44)46-32-35(40)31-39/h15-16,35-36,39-40H,3-14,17-34H2,1-2H3,(H,43,44)/b16-15-.
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 720.97 g/mol, XLogP of 9.67, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138237471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).