2-Dibutoxyphosphoryl-3-methylbut-2-ene

C13H27O3P — CID 85846062

IUPAC2-dibutoxyphosphoryl-3-methylbut-2-ene
SMILESCCCCOP(=O)(C(=C(C)C)C)OCCCC
InChIInChI=1S/C13H27O3P/c1-6-8-10-15-17(14,13(5)12(3)4)16-11-9-7-2/h6-11H2,1-5H3
InChIKeyMLSQXXXGDUYDTB-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.70
Rot. Bonds9

About 2-Dibutoxyphosphoryl-3-methylbut-2-ene

2-Dibutoxyphosphoryl-3-methylbut-2-ene (PubChem CID 85846062) has the molecular formula C13H27O3P and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-dibutoxyphosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-Dibutoxyphosphoryl-3-methylbut-2-ene
PubChem CID85846062
Molecular FormulaC13H27O3P
Molecular Weight262.33 g/mol
Exact Mass262.17
IUPAC Name2-dibutoxyphosphoryl-3-methylbut-2-ene
SMILESCCCCOP(=O)(C(=C(C)C)C)OCCCC
InChIInChI=1S/C13H27O3P/c1-6-8-10-15-17(14,13(5)12(3)4)16-11-9-7-2/h6-11H2,1-5H3
InChIKeyMLSQXXXGDUYDTB-UHFFFAOYSA-N
XLogP3.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity266

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-Dibutoxyphosphoryl-3-methylbut-2-ene?
The IUPAC name of 2-Dibutoxyphosphoryl-3-methylbut-2-ene (CID 85846062) is 2-dibutoxyphosphoryl-3-methylbut-2-ene.
What is the SMILES notation for 2-Dibutoxyphosphoryl-3-methylbut-2-ene?
The canonical SMILES for 2-Dibutoxyphosphoryl-3-methylbut-2-ene is CCCCOP(=O)(C(=C(C)C)C)OCCCC.
What is the InChIKey of 2-Dibutoxyphosphoryl-3-methylbut-2-ene?
The InChIKey is MLSQXXXGDUYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O3P/c1-6-8-10-15-17(14,13(5)12(3)4)16-11-9-7-2/h6-11H2,1-5H3.
What are the key properties of 2-Dibutoxyphosphoryl-3-methylbut-2-ene?
2-Dibutoxyphosphoryl-3-methylbut-2-ene has a molecular weight of 262.33 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Dibutoxyphosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 85846062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).