[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate

C18H36O7P2 — CID 14086652

IUPAC[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
SMILESC=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCCC(=C)C)OCC(C)C
InChIInChI=1S/C18H36O7P2/c1-15(2)9-11-21-26(19,23-13-17(5)6)25-27(20,24-14-18(7)8)22-12-10-16(3)4/h17-18H,1,3,9-14H2,2,4-8H3
InChIKeyQUEAEBJBPSWXNY-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.53
Rot. Bonds16

About [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate

[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate (PubChem CID 14086652) has the molecular formula C18H36O7P2 and a molecular weight of 426.43 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
PubChem CID14086652
Molecular FormulaC18H36O7P2
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
SMILESC=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCCC(=C)C)OCC(C)C
InChIInChI=1S/C18H36O7P2/c1-15(2)9-11-21-26(19,23-13-17(5)6)25-27(20,24-14-18(7)8)22-12-10-16(3)4/h17-18H,1,3,9-14H2,2,4-8H3
InChIKeyQUEAEBJBPSWXNY-UHFFFAOYSA-N
XLogP6.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.53
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

3-Methylbut-3-enyl pyrophosphate
CID 15983957
[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(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
CID 14086654
Diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
CID 14086660
Dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
CID 14086661
[Butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
Bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086663
4-[Chloro(2-methylpropoxy)phosphoryl]oxy-2-methylbut-1-ene
CID 14086643
Di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
CID 134976545
2,3-Dimethylbut-3-enyl phosphono hydrogen phosphate
CID 177698937

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate?
The IUPAC name of [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate (CID 14086652) is [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate.
What is the SMILES notation for [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate?
The canonical SMILES for [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate is C=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCCC(=C)C)OCC(C)C.
What is the InChIKey of [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate?
The InChIKey is QUEAEBJBPSWXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O7P2/c1-15(2)9-11-21-26(19,23-13-17(5)6)25-27(20,24-14-18(7)8)22-12-10-16(3)4/h17-18H,1,3,9-14H2,2,4-8H3.
What are the key properties of [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate?
[3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate has a molecular weight of 426.43 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate is sourced from PubChem (CID 14086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).