hepta-1,6-dien-4-yl dihydrogen phosphate

C7H13O4P — CID 121482613

IUPAChepta-1,6-dien-4-yl dihydrogen phosphate
SMILESC=CCC(CC=C)OP(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h3-4,7H,1-2,5-6H2,(H2,8,9,10)
InChIKeyJFYIDYAVXBPCRL-UHFFFAOYSA-N
MW192.15 g/mol
LogP1.62
Rot. Bonds6

About hepta-1,6-dien-4-yl dihydrogen phosphate

hepta-1,6-dien-4-yl dihydrogen phosphate (PubChem CID 121482613) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl dihydrogen phosphate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl dihydrogen phosphate
PubChem CID121482613
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Namehepta-1,6-dien-4-yl dihydrogen phosphate
SMILESC=CCC(CC=C)OP(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h3-4,7H,1-2,5-6H2,(H2,8,9,10)
InChIKeyJFYIDYAVXBPCRL-UHFFFAOYSA-N
XLogP1.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 51.62
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 hepta-1,6-dien-4-yl dihydrogen phosphate?
The IUPAC name of hepta-1,6-dien-4-yl dihydrogen phosphate (CID 121482613) is hepta-1,6-dien-4-yl dihydrogen phosphate.
What is the SMILES notation for hepta-1,6-dien-4-yl dihydrogen phosphate?
The canonical SMILES for hepta-1,6-dien-4-yl dihydrogen phosphate is C=CCC(CC=C)OP(=O)(O)O.
What is the InChIKey of hepta-1,6-dien-4-yl dihydrogen phosphate?
The InChIKey is JFYIDYAVXBPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h3-4,7H,1-2,5-6H2,(H2,8,9,10).
What are the key properties of hepta-1,6-dien-4-yl dihydrogen phosphate?
hepta-1,6-dien-4-yl dihydrogen phosphate has a molecular weight of 192.15 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl dihydrogen phosphate is sourced from PubChem (CID 121482613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).