3-methylbut-3-enyl phosphono undecyl phosphate

C16H34O7P2 — CID 175427216

IUPAC3-methylbut-3-enyl phosphono undecyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H34O7P2/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/h2,4-15H2,1,3H3,(H2,17,18,19)
InChIKeyPDKJXCUMLYHLAR-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.73
Rot. Bonds17

About 3-methylbut-3-enyl phosphono undecyl phosphate

3-methylbut-3-enyl phosphono undecyl phosphate (PubChem CID 175427216) has the molecular formula C16H34O7P2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-methylbut-3-enyl phosphono undecyl phosphate.

Molecular Properties

Compound Name3-methylbut-3-enyl phosphono undecyl phosphate
PubChem CID175427216
Molecular FormulaC16H34O7P2
Molecular Weight400.39 g/mol
Exact Mass400.18
IUPAC Name3-methylbut-3-enyl phosphono undecyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H34O7P2/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/h2,4-15H2,1,3H3,(H2,17,18,19)
InChIKeyPDKJXCUMLYHLAR-UHFFFAOYSA-N
XLogP5.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methylbut-3-enyl phosphono undecyl phosphate?
The IUPAC name of 3-methylbut-3-enyl phosphono undecyl phosphate (CID 175427216) is 3-methylbut-3-enyl phosphono undecyl phosphate.
What is the SMILES notation for 3-methylbut-3-enyl phosphono undecyl phosphate?
The canonical SMILES for 3-methylbut-3-enyl phosphono undecyl phosphate is C=C(C)CCOP(=O)(OCCCCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-3-enyl phosphono undecyl phosphate?
The InChIKey is PDKJXCUMLYHLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O7P2/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/h2,4-15H2,1,3H3,(H2,17,18,19).
What are the key properties of 3-methylbut-3-enyl phosphono undecyl phosphate?
3-methylbut-3-enyl phosphono undecyl phosphate has a molecular weight of 400.39 g/mol, XLogP of 5.73, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl phosphono undecyl phosphate is sourced from PubChem (CID 175427216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).