cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate

C11H16O3 — CID 134861643

IUPACcis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O3/c1-7-5-6-8(2)11(7,9(3)12)10(13)14-4/h8H,1,5-6H2,2-4H3/t8-,11+/m1/s1
InChIKeyCWGZMEFHWSNQLY-KCJUWKMLSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate

cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate (PubChem CID 134861643) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate
PubChem CID134861643
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namecis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O3/c1-7-5-6-8(2)11(7,9(3)12)10(13)14-4/h8H,1,5-6H2,2-4H3/t8-,11+/m1/s1
InChIKeyCWGZMEFHWSNQLY-KCJUWKMLSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
Methyl 7-methylenespiro[4.5]decane-6-carboxylate
CID 68725529
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate (CID 134861643) is cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate is C=C1CC[C@@H](C)[C@@]1(C(C)=O)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate?
The InChIKey is CWGZMEFHWSNQLY-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-6-8(2)11(7,9(3)12)10(13)14-4/h8H,1,5-6H2,2-4H3/t8-,11+/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate?
cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 134861643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).