[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate

C19H41O6P — CID 23390840

IUPAC[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
SMILESCC(C)(CCCO)CCCCOCCCCC(C)(C)CCOP(=O)(O)O
InChIInChI=1S/C19H41O6P/c1-18(2,12-9-14-20)10-5-7-15-24-16-8-6-11-19(3,4)13-17-25-26(21,22)23/h20H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyFJPJVXJANDTBMN-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.67
Rot. Bonds17

About [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate

[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate (PubChem CID 23390840) has the molecular formula C19H41O6P and a molecular weight of 396.51 g/mol. Its IUPAC name is [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate.

Molecular Properties

Compound Name[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
PubChem CID23390840
Molecular FormulaC19H41O6P
Molecular Weight396.51 g/mol
Exact Mass396.26
IUPAC Name[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
SMILESCC(C)(CCCO)CCCCOCCCCC(C)(C)CCOP(=O)(O)O
InChIInChI=1S/C19H41O6P/c1-18(2,12-9-14-20)10-5-7-15-24-16-8-6-11-19(3,4)13-17-25-26(21,22)23/h20H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyFJPJVXJANDTBMN-UHFFFAOYSA-N
XLogP4.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.67
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

[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
[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
6,6-dimethyl-10-(5-methyl-5-methylsulfonylhexoxy)decan-1-ol
CID 20805278
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248
[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

Frequently Asked Questions

What is the IUPAC name of [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate?
The IUPAC name of [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate (CID 23390840) is [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate.
What is the SMILES notation for [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate?
The canonical SMILES for [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate is CC(C)(CCCO)CCCCOCCCCC(C)(C)CCOP(=O)(O)O.
What is the InChIKey of [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate?
The InChIKey is FJPJVXJANDTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41O6P/c1-18(2,12-9-14-20)10-5-7-15-24-16-8-6-11-19(3,4)13-17-25-26(21,22)23/h20H,5-17H2,1-4H3,(H2,21,22,23).
What are the key properties of [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate?
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate has a molecular weight of 396.51 g/mol, XLogP of 4.67, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate is sourced from PubChem (CID 23390840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).