[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate

C17H37O6P — CID 22085314

IUPAC[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
SMILESCC(C)(CCO)CCCCOCCCCC(C)(C)COP(=O)(O)O
InChIInChI=1S/C17H37O6P/c1-16(2,11-12-18)9-5-7-13-22-14-8-6-10-17(3,4)15-23-24(19,20)21/h18H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyUQGVDFJOFZRSMO-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.89
Rot. Bonds15

About [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate

[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate (PubChem CID 22085314) has the molecular formula C17H37O6P and a molecular weight of 368.45 g/mol. Its IUPAC name is [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
PubChem CID22085314
Molecular FormulaC17H37O6P
Molecular Weight368.45 g/mol
Exact Mass368.23
IUPAC Name[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
SMILESCC(C)(CCO)CCCCOCCCCC(C)(C)COP(=O)(O)O
InChIInChI=1S/C17H37O6P/c1-16(2,11-12-18)9-5-7-13-22-14-8-6-10-17(3,4)15-23-24(19,20)21/h18H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyUQGVDFJOFZRSMO-UHFFFAOYSA-N
XLogP3.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
CID 59125142
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
CID 87843318
(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate
CID 59125127
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
6,6-dimethyl-10-(5-methyl-5-methylsulfonylhexoxy)decan-1-ol
CID 20805278
tris(5-hydroxy-3,3-dimethylpentyl) phosphate
CID 139533089
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858

Frequently Asked Questions

What is the IUPAC name of [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate?
The IUPAC name of [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate (CID 22085314) is [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate.
What is the SMILES notation for [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate?
The canonical SMILES for [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate is CC(C)(CCO)CCCCOCCCCC(C)(C)COP(=O)(O)O.
What is the InChIKey of [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate?
The InChIKey is UQGVDFJOFZRSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O6P/c1-16(2,11-12-18)9-5-7-13-22-14-8-6-10-17(3,4)15-23-24(19,20)21/h18H,5-15H2,1-4H3,(H2,19,20,21).
What are the key properties of [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate?
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate has a molecular weight of 368.45 g/mol, XLogP of 3.89, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate is sourced from PubChem (CID 22085314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).