(2-heptyl-2-methylnonyl) dihydrogen phosphate

C17H37O4P — CID 174137085

IUPAC(2-heptyl-2-methylnonyl) dihydrogen phosphate
SMILESCCCCCCCC(C)(CCCCCCC)COP(=O)(O)O
InChIInChI=1S/C17H37O4P/c1-4-6-8-10-12-14-17(3,16-21-22(18,19)20)15-13-11-9-7-5-2/h4-16H2,1-3H3,(H2,18,19,20)
InChIKeyYOURTFQLRDZIDX-UHFFFAOYSA-N
MW336.45 g/mol
LogP5.82
Rot. Bonds15

About (2-heptyl-2-methylnonyl) dihydrogen phosphate

(2-heptyl-2-methylnonyl) dihydrogen phosphate (PubChem CID 174137085) has the molecular formula C17H37O4P and a molecular weight of 336.45 g/mol. Its IUPAC name is (2-heptyl-2-methylnonyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-heptyl-2-methylnonyl) dihydrogen phosphate
PubChem CID174137085
Molecular FormulaC17H37O4P
Molecular Weight336.45 g/mol
Exact Mass336.24
IUPAC Name(2-heptyl-2-methylnonyl) dihydrogen phosphate
SMILESCCCCCCCC(C)(CCCCCCC)COP(=O)(O)O
InChIInChI=1S/C17H37O4P/c1-4-6-8-10-12-14-17(3,16-21-22(18,19)20)15-13-11-9-7-5-2/h4-16H2,1-3H3,(H2,18,19,20)
InChIKeyYOURTFQLRDZIDX-UHFFFAOYSA-N
XLogP5.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
CID 87965547
(2-methyl-2-octyldodecyl) acetate
CID 138503914
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldecane
CID 545661
3-ethyl-3-methyldodecane
CID 56619966

Frequently Asked Questions

What is the IUPAC name of (2-heptyl-2-methylnonyl) dihydrogen phosphate?
The IUPAC name of (2-heptyl-2-methylnonyl) dihydrogen phosphate (CID 174137085) is (2-heptyl-2-methylnonyl) dihydrogen phosphate.
What is the SMILES notation for (2-heptyl-2-methylnonyl) dihydrogen phosphate?
The canonical SMILES for (2-heptyl-2-methylnonyl) dihydrogen phosphate is CCCCCCCC(C)(CCCCCCC)COP(=O)(O)O.
What is the InChIKey of (2-heptyl-2-methylnonyl) dihydrogen phosphate?
The InChIKey is YOURTFQLRDZIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O4P/c1-4-6-8-10-12-14-17(3,16-21-22(18,19)20)15-13-11-9-7-5-2/h4-16H2,1-3H3,(H2,18,19,20).
What are the key properties of (2-heptyl-2-methylnonyl) dihydrogen phosphate?
(2-heptyl-2-methylnonyl) dihydrogen phosphate has a molecular weight of 336.45 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyl-2-methylnonyl) dihydrogen phosphate is sourced from PubChem (CID 174137085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).