2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate

C19H42O9P2 — CID 87528865

IUPAC2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
SMILESCCCCCCCCOP(=O)(O)OP(=O)(OCCCCCCCC)OCC(O)CO
InChIInChI=1S/C19H42O9P2/c1-3-5-7-9-11-13-15-25-29(22,23)28-30(24,27-18-19(21)17-20)26-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,22,23)
InChIKeyQJWCMQHUAHWERN-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.34
Rot. Bonds22

About 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate

2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate (PubChem CID 87528865) has the molecular formula C19H42O9P2 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
PubChem CID87528865
Molecular FormulaC19H42O9P2
Molecular Weight476.48 g/mol
Exact Mass476.23
IUPAC Name2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
SMILESCCCCCCCCOP(=O)(O)OP(=O)(OCCCCCCCC)OCC(O)CO
InChIInChI=1S/C19H42O9P2/c1-3-5-7-9-11-13-15-25-29(22,23)28-30(24,27-18-19(21)17-20)26-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,22,23)
InChIKeyQJWCMQHUAHWERN-UHFFFAOYSA-N
XLogP5.34
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
CID 167279667
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
propane-1,2,3-triol;tributyl phosphate
CID 162064877
dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 150987727
hexyl nonyl hydrogen phosphate
CID 23169649

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate?
The IUPAC name of 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate (CID 87528865) is 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate?
The canonical SMILES for 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate is CCCCCCCCOP(=O)(O)OP(=O)(OCCCCCCCC)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate?
The InChIKey is QJWCMQHUAHWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42O9P2/c1-3-5-7-9-11-13-15-25-29(22,23)28-30(24,27-18-19(21)17-20)26-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate?
2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate has a molecular weight of 476.48 g/mol, XLogP of 5.34, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate is sourced from PubChem (CID 87528865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).