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

C15H30O7P2 — CID 141094752

IUPACdecyl 3-methylbuta-1,3-dienyl phosphono phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C15H30O7P2/c1-4-5-6-7-8-9-10-11-13-20-24(19,22-23(16,17)18)21-14-12-15(2)3/h12,14H,2,4-11,13H2,1,3H3,(H2,16,17,18)
InChIKeyUDQWBQOKXSZAPH-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.47
Rot. Bonds15

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

decyl 3-methylbuta-1,3-dienyl phosphono phosphate (PubChem CID 141094752) has the molecular formula C15H30O7P2 and a molecular weight of 384.35 g/mol. Its IUPAC name is decyl 3-methylbuta-1,3-dienyl phosphono phosphate.

Molecular Properties

Compound Namedecyl 3-methylbuta-1,3-dienyl phosphono phosphate
PubChem CID141094752
Molecular FormulaC15H30O7P2
Molecular Weight384.35 g/mol
Exact Mass384.15
IUPAC Namedecyl 3-methylbuta-1,3-dienyl phosphono phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C15H30O7P2/c1-4-5-6-7-8-9-10-11-13-20-24(19,22-23(16,17)18)21-14-12-15(2)3/h12,14H,2,4-11,13H2,1,3H3,(H2,16,17,18)
InChIKeyUDQWBQOKXSZAPH-UHFFFAOYSA-N
XLogP5.47
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.47
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 decyl 3-methylbuta-1,3-dienyl phosphono phosphate?
The IUPAC name of decyl 3-methylbuta-1,3-dienyl phosphono phosphate (CID 141094752) is decyl 3-methylbuta-1,3-dienyl phosphono phosphate.
What is the SMILES notation for decyl 3-methylbuta-1,3-dienyl phosphono phosphate?
The canonical SMILES for decyl 3-methylbuta-1,3-dienyl phosphono phosphate is C=C(C)C=COP(=O)(OCCCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of decyl 3-methylbuta-1,3-dienyl phosphono phosphate?
The InChIKey is UDQWBQOKXSZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O7P2/c1-4-5-6-7-8-9-10-11-13-20-24(19,22-23(16,17)18)21-14-12-15(2)3/h12,14H,2,4-11,13H2,1,3H3,(H2,16,17,18).
What are the key properties of decyl 3-methylbuta-1,3-dienyl phosphono phosphate?
decyl 3-methylbuta-1,3-dienyl phosphono phosphate has a molecular weight of 384.35 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-methylbuta-1,3-dienyl phosphono phosphate is sourced from PubChem (CID 141094752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).