3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide

C11H21O3P — CID 58819476

IUPAC3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide
SMILESC=CCOP1(=O)OCC1(CC)CCCC
InChIInChI=1S/C11H21O3P/c1-4-7-8-11(6-3)10-14-15(11,12)13-9-5-2/h5H,2,4,6-10H2,1,3H3
InChIKeyANIDPSNQKQRAMT-UHFFFAOYSA-N
MW232.26 g/mol
LogP3.75
Rot. Bonds7

About 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide

3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide (PubChem CID 58819476) has the molecular formula C11H21O3P and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide.

Molecular Properties

Compound Name3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide
PubChem CID58819476
Molecular FormulaC11H21O3P
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide
SMILESC=CCOP1(=O)OCC1(CC)CCCC
InChIInChI=1S/C11H21O3P/c1-4-7-8-11(6-3)10-14-15(11,12)13-9-5-2/h5H,2,4,6-10H2,1,3H3
InChIKeyANIDPSNQKQRAMT-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide?
The IUPAC name of 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide (CID 58819476) is 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide.
What is the SMILES notation for 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide?
The canonical SMILES for 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide is C=CCOP1(=O)OCC1(CC)CCCC.
What is the InChIKey of 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide?
The InChIKey is ANIDPSNQKQRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O3P/c1-4-7-8-11(6-3)10-14-15(11,12)13-9-5-2/h5H,2,4,6-10H2,1,3H3.
What are the key properties of 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide?
3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide has a molecular weight of 232.26 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-2-prop-2-enoxy-1,2λ5-oxaphosphetane 2-oxide is sourced from PubChem (CID 58819476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).