[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate

C17H36O7P2 — CID 14086662

IUPAC[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C17H36O7P2/c1-6-9-13-20-25(18,21-14-10-7-2)24-26(19,22-15-11-8-3)23-16-12-17(4)5/h4,6-16H2,1-3,5H3
InChIKeyCTVKGSITTJDFTQ-UHFFFAOYSA-N
MW414.42 g/mol
LogP6.65
Rot. Bonds18

About [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate

[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate (PubChem CID 14086662) has the molecular formula C17H36O7P2 and a molecular weight of 414.42 g/mol. Its IUPAC name is [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate.

Molecular Properties

Compound Name[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
PubChem CID14086662
Molecular FormulaC17H36O7P2
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C17H36O7P2/c1-6-9-13-20-25(18,21-14-10-7-2)24-26(19,22-15-11-8-3)23-16-12-17(4)5/h4,6-16H2,1-3,5H3
InChIKeyCTVKGSITTJDFTQ-UHFFFAOYSA-N
XLogP6.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate?
The IUPAC name of [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate (CID 14086662) is [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate.
What is the SMILES notation for [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate?
The canonical SMILES for [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate is C=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC.
What is the InChIKey of [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate?
The InChIKey is CTVKGSITTJDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O7P2/c1-6-9-13-20-25(18,21-14-10-7-2)24-26(19,22-15-11-8-3)23-16-12-17(4)5/h4,6-16H2,1-3,5H3.
What are the key properties of [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate?
[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate has a molecular weight of 414.42 g/mol, XLogP of 6.65, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate is sourced from PubChem (CID 14086662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).