[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate

C14H28O7P2 — CID 14086649

IUPAC[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCCC(=C)C
InChIInChI=1S/C14H28O7P2/c1-7-17-22(15,19-11-9-13(3)4)21-23(16,18-8-2)20-12-10-14(5)6/h3,5,7-12H2,1-2,4,6H3
InChIKeyITUFXQYMZZMCMI-UHFFFAOYSA-N
MW370.32 g/mol
LogP5.26
Rot. Bonds14

About [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate

[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate (PubChem CID 14086649) has the molecular formula C14H28O7P2 and a molecular weight of 370.32 g/mol. Its IUPAC name is [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate.

Molecular Properties

Compound Name[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
PubChem CID14086649
Molecular FormulaC14H28O7P2
Molecular Weight370.32 g/mol
Exact Mass370.13
IUPAC Name[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCCC(=C)C
InChIInChI=1S/C14H28O7P2/c1-7-17-22(15,19-11-9-13(3)4)21-23(16,18-8-2)20-12-10-14(5)6/h3,5,7-12H2,1-2,4,6H3
InChIKeyITUFXQYMZZMCMI-UHFFFAOYSA-N
XLogP5.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate?
The IUPAC name of [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate (CID 14086649) is [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate.
What is the SMILES notation for [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate?
The canonical SMILES for [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate is C=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCCC(=C)C.
What is the InChIKey of [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate?
The InChIKey is ITUFXQYMZZMCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O7P2/c1-7-17-22(15,19-11-9-13(3)4)21-23(16,18-8-2)20-12-10-14(5)6/h3,5,7-12H2,1-2,4,6H3.
What are the key properties of [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate?
[ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate has a molecular weight of 370.32 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate is sourced from PubChem (CID 14086649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).