3-methylheptan-3-yl dihydrogen phosphate

C8H19O4P — CID 152563174

IUPAC3-methylheptan-3-yl dihydrogen phosphate
SMILESCCCCC(C)(CC)OP(=O)(O)O
InChIInChI=1S/C8H19O4P/c1-4-6-7-8(3,5-2)12-13(9,10)11/h4-7H2,1-3H3,(H2,9,10,11)
InChIKeyYPXRXEUOANPUCG-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.45
Rot. Bonds6

About 3-methylheptan-3-yl dihydrogen phosphate

3-methylheptan-3-yl dihydrogen phosphate (PubChem CID 152563174) has the molecular formula C8H19O4P and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-methylheptan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-methylheptan-3-yl dihydrogen phosphate
PubChem CID152563174
Molecular FormulaC8H19O4P
Molecular Weight210.21 g/mol
Exact Mass210.10
IUPAC Name3-methylheptan-3-yl dihydrogen phosphate
SMILESCCCCC(C)(CC)OP(=O)(O)O
InChIInChI=1S/C8H19O4P/c1-4-6-7-8(3,5-2)12-13(9,10)11/h4-7H2,1-3H3,(H2,9,10,11)
InChIKeyYPXRXEUOANPUCG-UHFFFAOYSA-N
XLogP2.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
CID 87919185
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
1,1-di(undecoxy)propyl dihydrogen phosphate
CID 18935116
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568
2,2-diethylhexylphosphonic acid;ethanol
CID 157236281
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522

Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-3-yl dihydrogen phosphate?
The IUPAC name of 3-methylheptan-3-yl dihydrogen phosphate (CID 152563174) is 3-methylheptan-3-yl dihydrogen phosphate.
What is the SMILES notation for 3-methylheptan-3-yl dihydrogen phosphate?
The canonical SMILES for 3-methylheptan-3-yl dihydrogen phosphate is CCCCC(C)(CC)OP(=O)(O)O.
What is the InChIKey of 3-methylheptan-3-yl dihydrogen phosphate?
The InChIKey is YPXRXEUOANPUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P/c1-4-6-7-8(3,5-2)12-13(9,10)11/h4-7H2,1-3H3,(H2,9,10,11).
What are the key properties of 3-methylheptan-3-yl dihydrogen phosphate?
3-methylheptan-3-yl dihydrogen phosphate has a molecular weight of 210.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-3-yl dihydrogen phosphate is sourced from PubChem (CID 152563174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).