3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one

C10H19O3P — CID 167149198

IUPAC3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)P1OCC(C)(C)CO1
InChIInChI=1S/C10H19O3P/c1-8(11)10(4,5)14-12-6-9(2,3)7-13-14/h6-7H2,1-5H3
InChIKeyTZRBDWKPFFXKOE-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.74
Rot. Bonds2

About 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one

3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one (PubChem CID 167149198) has the molecular formula C10H19O3P and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one
PubChem CID167149198
Molecular FormulaC10H19O3P
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Name3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)P1OCC(C)(C)CO1
InChIInChI=1S/C10H19O3P/c1-8(11)10(4,5)14-12-6-9(2,3)7-13-14/h6-7H2,1-5H3
InChIKeyTZRBDWKPFFXKOE-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The IUPAC name of 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one (CID 167149198) is 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one is CC(=O)C(C)(C)P1OCC(C)(C)CO1.
What is the InChIKey of 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
The InChIKey is TZRBDWKPFFXKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O3P/c1-8(11)10(4,5)14-12-6-9(2,3)7-13-14/h6-7H2,1-5H3.
What are the key properties of 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one?
3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one has a molecular weight of 218.23 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 167149198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).