propan-2-yl 5-methyl-2-oxohexanoate

C10H18O3 — CID 18370667

IUPACpropan-2-yl 5-methyl-2-oxohexanoate
SMILESCC(C)CCC(=O)C(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-6-9(11)10(12)13-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYWDMQLRZZLTRAM-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds5

About propan-2-yl 5-methyl-2-oxohexanoate

propan-2-yl 5-methyl-2-oxohexanoate (PubChem CID 18370667) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propan-2-yl 5-methyl-2-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-2-oxohexanoate
PubChem CID18370667
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropan-2-yl 5-methyl-2-oxohexanoate
SMILESCC(C)CCC(=O)C(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-6-9(11)10(12)13-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYWDMQLRZZLTRAM-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate
CID 174984016
propan-2-yl 3-chloro-2-oxopropanoate
CID 45120097
dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate
CID 90416995
ethyl 6-methyl-2,3-dioxoheptanoate
CID 71339564
O-propan-2-yl 4-methylpentanethioate
CID 158822646
propan-2-yl 6-methylheptanoate
CID 23338189
6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
CID 90417667
copper(1+);4-methylpentanoate
CID 159345928
benzyl 5-methyl-2-oxohexanoate
CID 18370146
2,8-dimethyl-4-methylidenenonan-5-one
CID 121008739
propan-2-yl ethylsulfanylformate
CID 130241009
propan-2-yl 4,6-dimethylheptanoate
CID 134189436

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-2-oxohexanoate?
The IUPAC name of propan-2-yl 5-methyl-2-oxohexanoate (CID 18370667) is propan-2-yl 5-methyl-2-oxohexanoate.
What is the SMILES notation for propan-2-yl 5-methyl-2-oxohexanoate?
The canonical SMILES for propan-2-yl 5-methyl-2-oxohexanoate is CC(C)CCC(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-methyl-2-oxohexanoate?
The InChIKey is YWDMQLRZZLTRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-6-9(11)10(12)13-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 5-methyl-2-oxohexanoate?
propan-2-yl 5-methyl-2-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-2-oxohexanoate is sourced from PubChem (CID 18370667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).