[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate

C16H32O7P2 — CID 14086650

IUPAC[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
SMILESC=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC(=C)C
InChIInChI=1S/C16H32O7P2/c1-7-11-19-24(17,21-13-9-15(3)4)23-25(18,20-12-8-2)22-14-10-16(5)6/h3,5,7-14H2,1-2,4,6H3
InChIKeyXYZYSFIPWUSBGS-UHFFFAOYSA-N
MW398.37 g/mol
LogP6.04
Rot. Bonds16

About [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate

[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate (PubChem CID 14086650) has the molecular formula C16H32O7P2 and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
PubChem CID14086650
Molecular FormulaC16H32O7P2
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
SMILESC=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC(=C)C
InChIInChI=1S/C16H32O7P2/c1-7-11-19-24(17,21-13-9-15(3)4)23-25(18,20-12-8-2)22-14-10-16(5)6/h3,5,7-14H2,1-2,4,6H3
InChIKeyXYZYSFIPWUSBGS-UHFFFAOYSA-N
XLogP6.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 56.04
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
3-Methylbut-3-enyl pyrophosphate
CID 15983957
3-Methylbut-3-en-1-yl phosphate
CID 44123422
[Ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
CID 14086649
[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
[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
Dimethyl 3-methylbut-3-en-1-yl phosphate
CID 14759800

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate?
The IUPAC name of [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate (CID 14086650) is [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate.
What is the SMILES notation for [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate?
The canonical SMILES for [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate is C=C(C)CCOP(=O)(OCCC)OP(=O)(OCCC)OCCC(=C)C.
What is the InChIKey of [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate?
The InChIKey is XYZYSFIPWUSBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O7P2/c1-7-11-19-24(17,21-13-9-15(3)4)23-25(18,20-12-8-2)22-14-10-16(5)6/h3,5,7-14H2,1-2,4,6H3.
What are the key properties of [3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate?
[3-methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate has a molecular weight of 398.37 g/mol, XLogP of 6.04, 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(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate is sourced from PubChem (CID 14086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).