3-methylbuta-1,3-dienyl octyl phosphono phosphate

C13H26O7P2 — CID 141160377

IUPAC3-methylbuta-1,3-dienyl octyl phosphono phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C13H26O7P2/c1-4-5-6-7-8-9-11-18-22(17,20-21(14,15)16)19-12-10-13(2)3/h10,12H,2,4-9,11H2,1,3H3,(H2,14,15,16)
InChIKeyFIDVKOXVBHGZJO-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.69
Rot. Bonds13

About 3-methylbuta-1,3-dienyl octyl phosphono phosphate

3-methylbuta-1,3-dienyl octyl phosphono phosphate (PubChem CID 141160377) has the molecular formula C13H26O7P2 and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienyl octyl phosphono phosphate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienyl octyl phosphono phosphate
PubChem CID141160377
Molecular FormulaC13H26O7P2
Molecular Weight356.29 g/mol
Exact Mass356.12
IUPAC Name3-methylbuta-1,3-dienyl octyl phosphono phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C13H26O7P2/c1-4-5-6-7-8-9-11-18-22(17,20-21(14,15)16)19-12-10-13(2)3/h10,12H,2,4-9,11H2,1,3H3,(H2,14,15,16)
InChIKeyFIDVKOXVBHGZJO-UHFFFAOYSA-N
XLogP4.69
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-methylbuta-1,3-dienyl octyl phosphono phosphate?
The IUPAC name of 3-methylbuta-1,3-dienyl octyl phosphono phosphate (CID 141160377) is 3-methylbuta-1,3-dienyl octyl phosphono phosphate.
What is the SMILES notation for 3-methylbuta-1,3-dienyl octyl phosphono phosphate?
The canonical SMILES for 3-methylbuta-1,3-dienyl octyl phosphono phosphate is C=C(C)C=COP(=O)(OCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of 3-methylbuta-1,3-dienyl octyl phosphono phosphate?
The InChIKey is FIDVKOXVBHGZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O7P2/c1-4-5-6-7-8-9-11-18-22(17,20-21(14,15)16)19-12-10-13(2)3/h10,12H,2,4-9,11H2,1,3H3,(H2,14,15,16).
What are the key properties of 3-methylbuta-1,3-dienyl octyl phosphono phosphate?
3-methylbuta-1,3-dienyl octyl phosphono phosphate has a molecular weight of 356.29 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dienyl octyl phosphono phosphate is sourced from PubChem (CID 141160377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).