methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate

C14H22O3 — CID 15463300

IUPACmethyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C14H22O3/c1-10(13(16)17-4)9-12-6-5-11(7-8-15)14(12,2)3/h6,8,10-11H,5,7,9H2,1-4H3/t10?,11-/m1/s1
InChIKeyZWRYZTPFHPLQAJ-RRKGBCIJSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds5

About methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate

methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate (PubChem CID 15463300) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate
PubChem CID15463300
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C14H22O3/c1-10(13(16)17-4)9-12-6-5-11(7-8-15)14(12,2)3/h6,8,10-11H,5,7,9H2,1-4H3/t10?,11-/m1/s1
InChIKeyZWRYZTPFHPLQAJ-RRKGBCIJSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
2-[(1R)-2,2-dimethyl-4-(2-methyl-3-oxopentyl)cyclopent-3-en-1-yl]acetaldehyde
CID 101062111
methyl 3-[formyl(methyl)amino]-2-methylpropanoate
CID 64992660
methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
CID 10352658
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde
CID 15001755
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 3-[cyclobutyl(methyl)amino]-2-methylpropanoate
CID 115772286

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate (CID 15463300) is methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate is COC(=O)C(C)CC1=CC[C@H](CC=O)C1(C)C.
What is the InChIKey of methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate?
The InChIKey is ZWRYZTPFHPLQAJ-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(13(16)17-4)9-12-6-5-11(7-8-15)14(12,2)3/h6,8,10-11H,5,7,9H2,1-4H3/t10?,11-/m1/s1.
What are the key properties of methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate?
methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate is sourced from PubChem (CID 15463300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).