methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate

C13H22O3 — CID 135071051

IUPACmethyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
SMILESCOC(=O)CCC(C)(C)C1CCC(C)C1=O
InChIInChI=1S/C13H22O3/c1-9-5-6-10(12(9)15)13(2,3)8-7-11(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyXGIHUGKMRZMTTB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate

methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate (PubChem CID 135071051) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
PubChem CID135071051
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
SMILESCOC(=O)CCC(C)(C)C1CCC(C)C1=O
InChIInChI=1S/C13H22O3/c1-9-5-6-10(12(9)15)13(2,3)8-7-11(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyXGIHUGKMRZMTTB-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Hedione
CID 102861
4-(2,2,3-Trimethylcyclopentyl)butanoic acid
CID 25099817
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122
4-(2,2,3-Trimethylcyclopentyl)butanoic acid, cis-
CID 76972708
Methyl 3-(3-oxocyclopentyl)propanoate
CID 301170
rel-Methyl (1R,2S)-3-oxo-2-pentylcyclopentaneacetate
CID 1738127
Methyl 3-acetyl-2,2-dimethylcyclobutaneacetate
CID 86494
Methyl 6-methyl-7-oxooctanoate
CID 71756279
Methyl 2-acetyl-5-methylcyclopentane-1-carboxylate
CID 73833480
(1S,2R)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester
CID 139584145

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate?
The IUPAC name of methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate (CID 135071051) is methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate?
The canonical SMILES for methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate is COC(=O)CCC(C)(C)C1CCC(C)C1=O.
What is the InChIKey of methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate?
The InChIKey is XGIHUGKMRZMTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-5-6-10(12(9)15)13(2,3)8-7-11(14)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate?
methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate is sourced from PubChem (CID 135071051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).