5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde

C9H17O4P — CID 23002128

IUPAC5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde
SMILESCC(C)C1OP(=O)(C=O)OCC1(C)C
InChIInChI=1S/C9H17O4P/c1-7(2)8-9(3,4)5-12-14(11,6-10)13-8/h6-8H,5H2,1-4H3
InChIKeyKJLYGNOFZBBQJR-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.47
Rot. Bonds2

About 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde

5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde (PubChem CID 23002128) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde
PubChem CID23002128
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde
SMILESCC(C)C1OP(=O)(C=O)OCC1(C)C
InChIInChI=1S/C9H17O4P/c1-7(2)8-9(3,4)5-12-14(11,6-10)13-8/h6-8H,5H2,1-4H3
InChIKeyKJLYGNOFZBBQJR-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde?
The IUPAC name of 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde (CID 23002128) is 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde.
What is the SMILES notation for 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde?
The canonical SMILES for 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde is CC(C)C1OP(=O)(C=O)OCC1(C)C.
What is the InChIKey of 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde?
The InChIKey is KJLYGNOFZBBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-7(2)8-9(3,4)5-12-14(11,6-10)13-8/h6-8H,5H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde?
5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde has a molecular weight of 220.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinane-2-carbaldehyde is sourced from PubChem (CID 23002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).