[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium

C20H43O8P2+ — CID 87843318

IUPAC[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCO[P+](=O)O
InChIInChI=1S/C20H42O8P2/c1-19(2,13-9-17-27-29(21)22)11-5-7-15-26-16-8-6-12-20(3,4)14-10-18-28-30(23,24)25/h5-18H2,1-4H3,(H2-,21,22,23,24,25)/p+1
InChIKeyBHDIQHNDUMDVRO-UHFFFAOYSA-O
MW473.50 g/mol
LogP5.73
Rot. Bonds20

About [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium

[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium (PubChem CID 87843318) has the molecular formula C20H43O8P2+ and a molecular weight of 473.50 g/mol. Its IUPAC name is [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
PubChem CID87843318
Molecular FormulaC20H43O8P2+
Molecular Weight473.50 g/mol
Exact Mass473.24
IUPAC Name[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCO[P+](=O)O
InChIInChI=1S/C20H42O8P2/c1-19(2,13-9-17-27-29(21)22)11-5-7-15-26-16-8-6-12-20(3,4)14-10-18-28-30(23,24)25/h5-18H2,1-4H3,(H2-,21,22,23,24,25)/p+1
InChIKeyBHDIQHNDUMDVRO-UHFFFAOYSA-O
XLogP5.73
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
CID 59125142
dihydroxy(oxo)phosphanium;pentyl dihydrogen phosphate
CID 118510189
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
3-propoxypropyl dihydrogen phosphate
CID 87328262
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943

Frequently Asked Questions

What is the IUPAC name of [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium?
The IUPAC name of [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium (CID 87843318) is [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium is CC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCO[P+](=O)O.
What is the InChIKey of [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium?
The InChIKey is BHDIQHNDUMDVRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H42O8P2/c1-19(2,13-9-17-27-29(21)22)11-5-7-15-26-16-8-6-12-20(3,4)14-10-18-28-30(23,24)25/h5-18H2,1-4H3,(H2-,21,22,23,24,25)/p+1.
What are the key properties of [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium?
[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium has a molecular weight of 473.50 g/mol, XLogP of 5.73, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 87843318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).