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

C16H32O7P2 — CID 150137076

IUPAC3-methylbuta-1,3-dienyl phosphono undecyl phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H32O7P2/c1-4-5-6-7-8-9-10-11-12-14-21-25(20,23-24(17,18)19)22-15-13-16(2)3/h13,15H,2,4-12,14H2,1,3H3,(H2,17,18,19)
InChIKeyFCLYLRNJDAJVTJ-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.86
Rot. Bonds16

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

3-methylbuta-1,3-dienyl phosphono undecyl phosphate (PubChem CID 150137076) has the molecular formula C16H32O7P2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienyl phosphono undecyl phosphate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienyl phosphono undecyl phosphate
PubChem CID150137076
Molecular FormulaC16H32O7P2
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name3-methylbuta-1,3-dienyl phosphono undecyl phosphate
SMILESC=C(C)C=COP(=O)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H32O7P2/c1-4-5-6-7-8-9-10-11-12-14-21-25(20,23-24(17,18)19)22-15-13-16(2)3/h13,15H,2,4-12,14H2,1,3H3,(H2,17,18,19)
InChIKeyFCLYLRNJDAJVTJ-UHFFFAOYSA-N
XLogP5.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.86
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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Related Compounds

(15-Methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
CID 24916753
Hexadec-15-en-1-yl dihydrogen phosphate
CID 103294
Bis(undec-10-enyl) hydrogen phosphate
CID 21344252
Tricos-22-enyl dihydrogen phosphate
CID 21735963
Bis(non-8-enyl) hydrogen phosphate
CID 59984020
Bis(tridec-12-enyl) hydrogen phosphate
CID 139565708
Decyl 3-methylbuta-1,3-dienyl phosphono phosphate
CID 141094752
3-Methylbuta-1,3-dienyl octyl phosphono phosphate
CID 141160377
Decyl 3-methylbut-3-enyl phosphono phosphate
CID 141352660
Heptyl 3-methylbuta-1,3-dienyl phosphono phosphate
CID 141537303
[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate
CID 142656574
[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate
CID 142706938

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dienyl phosphono undecyl phosphate?
The IUPAC name of 3-methylbuta-1,3-dienyl phosphono undecyl phosphate (CID 150137076) is 3-methylbuta-1,3-dienyl phosphono undecyl phosphate.
What is the SMILES notation for 3-methylbuta-1,3-dienyl phosphono undecyl phosphate?
The canonical SMILES for 3-methylbuta-1,3-dienyl phosphono undecyl phosphate is C=C(C)C=COP(=O)(OCCCCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of 3-methylbuta-1,3-dienyl phosphono undecyl phosphate?
The InChIKey is FCLYLRNJDAJVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O7P2/c1-4-5-6-7-8-9-10-11-12-14-21-25(20,23-24(17,18)19)22-15-13-16(2)3/h13,15H,2,4-12,14H2,1,3H3,(H2,17,18,19).
What are the key properties of 3-methylbuta-1,3-dienyl phosphono undecyl phosphate?
3-methylbuta-1,3-dienyl phosphono undecyl phosphate has a molecular weight of 398.37 g/mol, XLogP of 5.86, 16 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 phosphono undecyl phosphate is sourced from PubChem (CID 150137076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).