2,5,5-trimethylhexyl dihydrogen phosphate

C9H21O4P — CID 18412861

IUPAC2,5,5-trimethylhexyl dihydrogen phosphate
SMILESCC(CCC(C)(C)C)COP(=O)(O)O
InChIInChI=1S/C9H21O4P/c1-8(5-6-9(2,3)4)7-13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)
InChIKeyVAAKMKLKGSYLDZ-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.56
Rot. Bonds5

About 2,5,5-trimethylhexyl dihydrogen phosphate

2,5,5-trimethylhexyl dihydrogen phosphate (PubChem CID 18412861) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is 2,5,5-trimethylhexyl dihydrogen phosphate.

Molecular Properties

Compound Name2,5,5-trimethylhexyl dihydrogen phosphate
PubChem CID18412861
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Name2,5,5-trimethylhexyl dihydrogen phosphate
SMILESCC(CCC(C)(C)C)COP(=O)(O)O
InChIInChI=1S/C9H21O4P/c1-8(5-6-9(2,3)4)7-13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)
InChIKeyVAAKMKLKGSYLDZ-UHFFFAOYSA-N
XLogP2.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhexyl dihydrogen phosphate?
The IUPAC name of 2,5,5-trimethylhexyl dihydrogen phosphate (CID 18412861) is 2,5,5-trimethylhexyl dihydrogen phosphate.
What is the SMILES notation for 2,5,5-trimethylhexyl dihydrogen phosphate?
The canonical SMILES for 2,5,5-trimethylhexyl dihydrogen phosphate is CC(CCC(C)(C)C)COP(=O)(O)O.
What is the InChIKey of 2,5,5-trimethylhexyl dihydrogen phosphate?
The InChIKey is VAAKMKLKGSYLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O4P/c1-8(5-6-9(2,3)4)7-13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 2,5,5-trimethylhexyl dihydrogen phosphate?
2,5,5-trimethylhexyl dihydrogen phosphate has a molecular weight of 224.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhexyl dihydrogen phosphate is sourced from PubChem (CID 18412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).