methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate

C13H22O3 — CID 538955

IUPACmethyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate
SMILESCOC(=O)CCC1(C(C)=O)CCCC1(C)C
InChIInChI=1S/C13H22O3/c1-10(14)13(9-6-11(15)16-4)8-5-7-12(13,2)3/h5-9H2,1-4H3
InChIKeyNMVBNXTZYPFSEP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate

methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate (PubChem CID 538955) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate
PubChem CID538955
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate
SMILESCOC(=O)CCC1(C(C)=O)CCCC1(C)C
InChIInChI=1S/C13H22O3/c1-10(14)13(9-6-11(15)16-4)8-5-7-12(13,2)3/h5-9H2,1-4H3
InChIKeyNMVBNXTZYPFSEP-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl hexyl cyclopentanone carboxylate
CID 162249
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
Prohydrojasmon
CID 20056433
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122
(2,2,3-Trimethyl-4-oxocyclopentyl)acetic acid
CID 57455196
Methyl 2-[2-(cyclohexylmethyl)-3-oxocyclopentyl]acetate
CID 145994274
rel-Methyl (1R,2S)-3-oxo-2-pentylcyclopentaneacetate
CID 1738127
Methyl 2-(2-methyl-3-oxocyclopentyl)acetate
CID 13716826

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate?
The IUPAC name of methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate (CID 538955) is methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate.
What is the SMILES notation for methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate?
The canonical SMILES for methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate is COC(=O)CCC1(C(C)=O)CCCC1(C)C.
What is the InChIKey of methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate?
The InChIKey is NMVBNXTZYPFSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(14)13(9-6-11(15)16-4)8-5-7-12(13,2)3/h5-9H2,1-4H3.
What are the key properties of methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate?
methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetyl-2,2-dimethylcyclopentyl)propanoate is sourced from PubChem (CID 538955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).