methyl 4-oxo-2-propan-2-ylpentanoate

C9H16O3 — CID 15447802

IUPACmethyl 4-oxo-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CC(C)=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(5-7(3)10)9(11)12-4/h6,8H,5H2,1-4H3
InChIKeyLJPIHPCQIRCMHX-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-oxo-2-propan-2-ylpentanoate

methyl 4-oxo-2-propan-2-ylpentanoate (PubChem CID 15447802) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 4-oxo-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-propan-2-ylpentanoate
PubChem CID15447802
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 4-oxo-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CC(C)=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(5-7(3)10)9(11)12-4/h6,8H,5H2,1-4H3
InChIKeyLJPIHPCQIRCMHX-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-propan-2-ylpentanoate?
The IUPAC name of methyl 4-oxo-2-propan-2-ylpentanoate (CID 15447802) is methyl 4-oxo-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 4-oxo-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 4-oxo-2-propan-2-ylpentanoate is COC(=O)C(CC(C)=O)C(C)C.
What is the InChIKey of methyl 4-oxo-2-propan-2-ylpentanoate?
The InChIKey is LJPIHPCQIRCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8(5-7(3)10)9(11)12-4/h6,8H,5H2,1-4H3.
What are the key properties of methyl 4-oxo-2-propan-2-ylpentanoate?
methyl 4-oxo-2-propan-2-ylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-propan-2-ylpentanoate is sourced from PubChem (CID 15447802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).