1-dibutoxyphosphorylethenyl acetate

C12H23O5P — CID 15681913

IUPAC1-dibutoxyphosphorylethenyl acetate
SMILESC=C(OC(C)=O)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H23O5P/c1-5-7-9-15-18(14,16-10-8-6-2)12(4)17-11(3)13/h4-10H2,1-3H3
InChIKeyWAGXAXYUUHZGNH-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.85
Rot. Bonds10

About 1-dibutoxyphosphorylethenyl acetate

1-dibutoxyphosphorylethenyl acetate (PubChem CID 15681913) has the molecular formula C12H23O5P and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-dibutoxyphosphorylethenyl acetate.

Molecular Properties

Compound Name1-dibutoxyphosphorylethenyl acetate
PubChem CID15681913
Molecular FormulaC12H23O5P
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Name1-dibutoxyphosphorylethenyl acetate
SMILESC=C(OC(C)=O)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H23O5P/c1-5-7-9-15-18(14,16-10-8-6-2)12(4)17-11(3)13/h4-10H2,1-3H3
InChIKeyWAGXAXYUUHZGNH-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphorylethenyl acetate?
The IUPAC name of 1-dibutoxyphosphorylethenyl acetate (CID 15681913) is 1-dibutoxyphosphorylethenyl acetate.
What is the SMILES notation for 1-dibutoxyphosphorylethenyl acetate?
The canonical SMILES for 1-dibutoxyphosphorylethenyl acetate is C=C(OC(C)=O)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 1-dibutoxyphosphorylethenyl acetate?
The InChIKey is WAGXAXYUUHZGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O5P/c1-5-7-9-15-18(14,16-10-8-6-2)12(4)17-11(3)13/h4-10H2,1-3H3.
What are the key properties of 1-dibutoxyphosphorylethenyl acetate?
1-dibutoxyphosphorylethenyl acetate has a molecular weight of 278.28 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphorylethenyl acetate is sourced from PubChem (CID 15681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).