(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate

C8H16NO4P — CID 19856215

IUPAC(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate
SMILESCCC(C)C(C#N)(CC)OP(=O)(O)O
InChIInChI=1S/C8H16NO4P/c1-4-7(3)8(5-2,6-9)13-14(10,11)12/h7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyZZVYMRQNSWDSGS-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.81
Rot. Bonds5

About (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate

(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate (PubChem CID 19856215) has the molecular formula C8H16NO4P and a molecular weight of 221.19 g/mol. Its IUPAC name is (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate
PubChem CID19856215
Molecular FormulaC8H16NO4P
Molecular Weight221.19 g/mol
Exact Mass221.08
IUPAC Name(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate
SMILESCCC(C)C(C#N)(CC)OP(=O)(O)O
InChIInChI=1S/C8H16NO4P/c1-4-7(3)8(5-2,6-9)13-14(10,11)12/h7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyZZVYMRQNSWDSGS-UHFFFAOYSA-N
XLogP1.81
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
CID 87592486
(3-ethyl-3-phosphonooxypentan-2-yl) prop-2-enoate
CID 170161205
2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
CID 21399613
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate
CID 175385413
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
3-ethyl-3-hydroxy-4-methylhexanenitrile
CID 139781293
(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
CID 130302814
1-cyanoethyl dihydrogen phosphate
CID 18179255

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate?
The IUPAC name of (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate (CID 19856215) is (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate?
The canonical SMILES for (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate is CCC(C)C(C#N)(CC)OP(=O)(O)O.
What is the InChIKey of (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate?
The InChIKey is ZZVYMRQNSWDSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4P/c1-4-7(3)8(5-2,6-9)13-14(10,11)12/h7H,4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate?
(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate has a molecular weight of 221.19 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methylhexan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 19856215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).