2,4-dimethylpent-4-enyl dihydrogen phosphate

C7H15O4P — CID 87733106

IUPAC2,4-dimethylpent-4-enyl dihydrogen phosphate
SMILESC=C(C)CC(C)COP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h7H,1,4-5H2,2-3H3,(H2,8,9,10)
InChIKeyQUWMSULSBRGMIM-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.70
Rot. Bonds5

About 2,4-dimethylpent-4-enyl dihydrogen phosphate

2,4-dimethylpent-4-enyl dihydrogen phosphate (PubChem CID 87733106) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 2,4-dimethylpent-4-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2,4-dimethylpent-4-enyl dihydrogen phosphate
PubChem CID87733106
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name2,4-dimethylpent-4-enyl dihydrogen phosphate
SMILESC=C(C)CC(C)COP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h7H,1,4-5H2,2-3H3,(H2,8,9,10)
InChIKeyQUWMSULSBRGMIM-UHFFFAOYSA-N
XLogP1.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-4-enyl dihydrogen phosphate?
The IUPAC name of 2,4-dimethylpent-4-enyl dihydrogen phosphate (CID 87733106) is 2,4-dimethylpent-4-enyl dihydrogen phosphate.
What is the SMILES notation for 2,4-dimethylpent-4-enyl dihydrogen phosphate?
The canonical SMILES for 2,4-dimethylpent-4-enyl dihydrogen phosphate is C=C(C)CC(C)COP(=O)(O)O.
What is the InChIKey of 2,4-dimethylpent-4-enyl dihydrogen phosphate?
The InChIKey is QUWMSULSBRGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h7H,1,4-5H2,2-3H3,(H2,8,9,10).
What are the key properties of 2,4-dimethylpent-4-enyl dihydrogen phosphate?
2,4-dimethylpent-4-enyl dihydrogen phosphate has a molecular weight of 194.17 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-4-enyl dihydrogen phosphate is sourced from PubChem (CID 87733106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).