2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one

C11H21O4P — CID 23002181

IUPAC2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one
SMILESCCCC1(C)COP(=O)(C(=O)C(C)C)OC1
InChIInChI=1S/C11H21O4P/c1-5-6-11(4)7-14-16(13,15-8-11)10(12)9(2)3/h9H,5-8H2,1-4H3
InChIKeyBEKRAPVYGIKOHI-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.22
Rot. Bonds4

About 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one

2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one (PubChem CID 23002181) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one
PubChem CID23002181
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one
SMILESCCCC1(C)COP(=O)(C(=O)C(C)C)OC1
InChIInChI=1S/C11H21O4P/c1-5-6-11(4)7-14-16(13,15-8-11)10(12)9(2)3/h9H,5-8H2,1-4H3
InChIKeyBEKRAPVYGIKOHI-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one (CID 23002181) is 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one is CCCC1(C)COP(=O)(C(=O)C(C)C)OC1.
What is the InChIKey of 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one?
The InChIKey is BEKRAPVYGIKOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-5-6-11(4)7-14-16(13,15-8-11)10(12)9(2)3/h9H,5-8H2,1-4H3.
What are the key properties of 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one?
2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one has a molecular weight of 248.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methyl-2-oxo-5-propyl-1,3,2λ5-dioxaphosphinan-2-yl)propan-1-one is sourced from PubChem (CID 23002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).