propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate

C13H22O3 — CID 157307312

IUPACpropan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate
SMILESCC(C)OC(=O)CC(C(=O)C(C)C)C1CC1
InChIInChI=1S/C13H22O3/c1-8(2)13(15)11(10-5-6-10)7-12(14)16-9(3)4/h8-11H,5-7H2,1-4H3
InChIKeyLFQOOLRWTSJIGO-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds6

About propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate

propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate (PubChem CID 157307312) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate
PubChem CID157307312
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate
SMILESCC(C)OC(=O)CC(C(=O)C(C)C)C1CC1
InChIInChI=1S/C13H22O3/c1-8(2)13(15)11(10-5-6-10)7-12(14)16-9(3)4/h8-11H,5-7H2,1-4H3
InChIKeyLFQOOLRWTSJIGO-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-cyclopropyl-3-hydroxypropanoate
CID 171366843
dicyclopropylmethyl 3-methylbutanoate
CID 58845712
dipropan-2-yl 2-(cyclopentylmethyl)butanedioate
CID 143172660
1-amino-1-cyclopropyl-3-methylbutan-2-one
CID 76751982
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
(4R)-4-cyclopropyl-2,5-dimethylhexan-3-one
CID 157057369
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727
(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
CID 158019627
propan-2-yl 2-(thian-4-ylamino)acetate
CID 115627172

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate?
The IUPAC name of propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate (CID 157307312) is propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate.
What is the SMILES notation for propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate?
The canonical SMILES for propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate is CC(C)OC(=O)CC(C(=O)C(C)C)C1CC1.
What is the InChIKey of propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate?
The InChIKey is LFQOOLRWTSJIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)13(15)11(10-5-6-10)7-12(14)16-9(3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate?
propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-cyclopropyl-5-methyl-4-oxohexanoate is sourced from PubChem (CID 157307312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).