methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate

C13H22O3 — CID 12973041

IUPACmethyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate
SMILESCOC/C=C1\CC[C@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C13H22O3/c1-13(2)10(7-8-15-3)5-6-11(13)9-12(14)16-4/h7,11H,5-6,8-9H2,1-4H3/b10-7+/t11-/m1/s1
InChIKeyCLSCUORZXDKQAC-PFEDMVJOSA-N
MW226.32 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate

methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate (PubChem CID 12973041) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate
PubChem CID12973041
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate
SMILESCOC/C=C1\CC[C@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C13H22O3/c1-13(2)10(7-8-15-3)5-6-11(13)9-12(14)16-4/h7,11H,5-6,8-9H2,1-4H3/b10-7+/t11-/m1/s1
InChIKeyCLSCUORZXDKQAC-PFEDMVJOSA-N
XLogP2.56
TPSA35.53 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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 2-(3-ethenylidene-2,2-dimethylcyclopropyl)acetate
CID 15370782
methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
CID 177427712
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl 2-(2,6-dioxopiperidin-3-yl)acetate
CID 138460854
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
methyl 2-[(9E)-10-methyl-5-oxadispiro[2.0.24.73]tridec-9-en-13-yl]acetate
CID 10801581
methyl 4-(2,2,3-trimethylcyclopentyl)butanoate
CID 102502301
methyl 2-(4-methoxyiminocyclohexyl)acetate
CID 46236277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate (CID 12973041) is methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate is COC/C=C1\CC[C@H](CC(=O)OC)C1(C)C.
What is the InChIKey of methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate?
The InChIKey is CLSCUORZXDKQAC-PFEDMVJOSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2)10(7-8-15-3)5-6-11(13)9-12(14)16-4/h7,11H,5-6,8-9H2,1-4H3/b10-7+/t11-/m1/s1.
What are the key properties of methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate?
methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate is sourced from PubChem (CID 12973041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).