propan-2-yl 5,5-dimethyl-2-oxohexanoate

C11H20O3 — CID 18370754

IUPACpropan-2-yl 5,5-dimethyl-2-oxohexanoate
SMILESCC(C)OC(=O)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H20O3/c1-8(2)14-10(13)9(12)6-7-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUANHFQOWVKWCRK-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds4

About propan-2-yl 5,5-dimethyl-2-oxohexanoate

propan-2-yl 5,5-dimethyl-2-oxohexanoate (PubChem CID 18370754) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is propan-2-yl 5,5-dimethyl-2-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 5,5-dimethyl-2-oxohexanoate
PubChem CID18370754
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namepropan-2-yl 5,5-dimethyl-2-oxohexanoate
SMILESCC(C)OC(=O)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H20O3/c1-8(2)14-10(13)9(12)6-7-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUANHFQOWVKWCRK-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5,5-dimethyl-2-oxohexanoate?
The IUPAC name of propan-2-yl 5,5-dimethyl-2-oxohexanoate (CID 18370754) is propan-2-yl 5,5-dimethyl-2-oxohexanoate.
What is the SMILES notation for propan-2-yl 5,5-dimethyl-2-oxohexanoate?
The canonical SMILES for propan-2-yl 5,5-dimethyl-2-oxohexanoate is CC(C)OC(=O)C(=O)CCC(C)(C)C.
What is the InChIKey of propan-2-yl 5,5-dimethyl-2-oxohexanoate?
The InChIKey is UANHFQOWVKWCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)14-10(13)9(12)6-7-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 5,5-dimethyl-2-oxohexanoate?
propan-2-yl 5,5-dimethyl-2-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5,5-dimethyl-2-oxohexanoate is sourced from PubChem (CID 18370754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).