(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate

C8H16NO4P — CID 87592486

IUPAC(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
SMILESCC(C)C(C#N)(OP(=O)(O)O)C(C)C
InChIInChI=1S/C8H16NO4P/c1-6(2)8(5-9,7(3)4)13-14(10,11)12/h6-7H,1-4H3,(H2,10,11,12)
InChIKeyIAUJQGZYWKNMDO-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.67
Rot. Bonds4

About (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate

(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate (PubChem CID 87592486) has the molecular formula C8H16NO4P and a molecular weight of 221.19 g/mol. Its IUPAC name is (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
PubChem CID87592486
Molecular FormulaC8H16NO4P
Molecular Weight221.19 g/mol
Exact Mass221.08
IUPAC Name(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
SMILESCC(C)C(C#N)(OP(=O)(O)O)C(C)C
InChIInChI=1S/C8H16NO4P/c1-6(2)8(5-9,7(3)4)13-14(10,11)12/h6-7H,1-4H3,(H2,10,11,12)
InChIKeyIAUJQGZYWKNMDO-UHFFFAOYSA-N
XLogP1.67
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate?
The IUPAC name of (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate (CID 87592486) is (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate?
The canonical SMILES for (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate is CC(C)C(C#N)(OP(=O)(O)O)C(C)C.
What is the InChIKey of (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate?
The InChIKey is IAUJQGZYWKNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4P/c1-6(2)8(5-9,7(3)4)13-14(10,11)12/h6-7H,1-4H3,(H2,10,11,12).
What are the key properties of (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate?
(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate has a molecular weight of 221.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 87592486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).