2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate

C7H13O4P — CID 56998690

IUPAC2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate
SMILESCC(C)=CC(C)=COP(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h4-5H,1-3H3,(H2,8,9,10)
InChIKeyPMPBJFNQZZMSEP-UHFFFAOYSA-N
MW192.15 g/mol
LogP1.97
Rot. Bonds3

About 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate

2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate (PubChem CID 56998690) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate.

Molecular Properties

Compound Name2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate
PubChem CID56998690
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate
SMILESCC(C)=CC(C)=COP(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h4-5H,1-3H3,(H2,8,9,10)
InChIKeyPMPBJFNQZZMSEP-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate?
The IUPAC name of 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate (CID 56998690) is 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate.
What is the SMILES notation for 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate?
The canonical SMILES for 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate is CC(C)=CC(C)=COP(=O)(O)O.
What is the InChIKey of 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate?
The InChIKey is PMPBJFNQZZMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-6(2)4-7(3)5-11-12(8,9)10/h4-5H,1-3H3,(H2,8,9,10).
What are the key properties of 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate?
2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate has a molecular weight of 192.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,3-dienyl dihydrogen phosphate is sourced from PubChem (CID 56998690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).