dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate

C14H30O7P2 — CID 14086661

IUPACdipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
SMILESC=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC
InChIInChI=1S/C14H30O7P2/c1-6-10-17-22(15,18-11-7-2)21-23(16,19-12-8-3)20-13-9-14(4)5/h4,6-13H2,1-3,5H3
InChIKeyNIXHWFCGUQDWGI-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.48
Rot. Bonds15

About dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate

dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate (PubChem CID 14086661) has the molecular formula C14H30O7P2 and a molecular weight of 372.34 g/mol. Its IUPAC name is dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate.

Molecular Properties

Compound Namedipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
PubChem CID14086661
Molecular FormulaC14H30O7P2
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namedipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
SMILESC=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC
InChIInChI=1S/C14H30O7P2/c1-6-10-17-22(15,18-11-7-2)21-23(16,19-12-8-3)20-13-9-14(4)5/h4,6-13H2,1-3,5H3
InChIKeyNIXHWFCGUQDWGI-UHFFFAOYSA-N
XLogP5.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Isopentenyl diphosphate
CID 1195
Isopentenyl phosphate
CID 21896400
3-Methylbut-3-enyl pyrophosphate
CID 15983957
3-Methylbut-3-en-1-yl phosphate
CID 44123422
isopentenyl pyrophosphate trilithium salt
CID 71311926
3-Methylidenepentyl phosphono hydrogen phosphate
CID 14163645
Isopentenyl methylenediphosphonate
CID 195260
Dihydroxy-(3-methylbut-3-enoxy)-trihydroxyphosphaniumyloxyphosphanium
CID 78225831
[Ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
CID 14086649
[3-Methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
CID 14086650
[Butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
CID 14086651
[3-Methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086652

Frequently Asked Questions

What is the IUPAC name of dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate?
The IUPAC name of dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate (CID 14086661) is dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate.
What is the SMILES notation for dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate?
The canonical SMILES for dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate is C=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC.
What is the InChIKey of dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate?
The InChIKey is NIXHWFCGUQDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O7P2/c1-6-10-17-22(15,18-11-7-2)21-23(16,19-12-8-3)20-13-9-14(4)5/h4,6-13H2,1-3,5H3.
What are the key properties of dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate?
dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate has a molecular weight of 372.34 g/mol, XLogP of 5.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate is sourced from PubChem (CID 14086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).