[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate

C14H28O7P2 — CID 14086647

IUPAC[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCCC)OP(=O)(OCC=C)OCCCC
InChIInChI=1S/C14H28O7P2/c1-5-9-13-19-22(15,17-11-7-3)21-23(16,18-12-8-4)20-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyGLAOTGJHYLLFKW-UHFFFAOYSA-N
MW370.32 g/mol
LogP5.26
Rot. Bonds16

About [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate

[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate (PubChem CID 14086647) has the molecular formula C14H28O7P2 and a molecular weight of 370.32 g/mol. Its IUPAC name is [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate.

Molecular Properties

Compound Name[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate
PubChem CID14086647
Molecular FormulaC14H28O7P2
Molecular Weight370.32 g/mol
Exact Mass370.13
IUPAC Name[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCCC)OP(=O)(OCC=C)OCCCC
InChIInChI=1S/C14H28O7P2/c1-5-9-13-19-22(15,17-11-7-3)21-23(16,18-12-8-4)20-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyGLAOTGJHYLLFKW-UHFFFAOYSA-N
XLogP5.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
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': '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(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate?
The IUPAC name of [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate (CID 14086647) is [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate.
What is the SMILES notation for [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate?
The canonical SMILES for [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate is C=CCOP(=O)(OCCCC)OP(=O)(OCC=C)OCCCC.
What is the InChIKey of [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate?
The InChIKey is GLAOTGJHYLLFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O7P2/c1-5-9-13-19-22(15,17-11-7-3)21-23(16,18-12-8-4)20-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate?
[butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate has a molecular weight of 370.32 g/mol, XLogP of 5.26, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(prop-2-enoxy)phosphoryl] butyl prop-2-enyl phosphate is sourced from PubChem (CID 14086647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).