trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate

C13H20O3 — CID 100946013

IUPACtrans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
SMILESC=C1[C@H](CCC)CC[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-6-11-7-8-13(9(11)2,10(3)14)12(15)16-4/h11H,2,5-8H2,1,3-4H3/t11-,13-/m1/s1
InChIKeyUDFFUUGIPCZWEU-DGCLKSJQSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate

trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate (PubChem CID 100946013) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
PubChem CID100946013
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametrans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
SMILESC=C1[C@H](CCC)CC[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-6-11-7-8-13(9(11)2,10(3)14)12(15)16-4/h11H,2,5-8H2,1,3-4H3/t11-,13-/m1/s1
InChIKeyUDFFUUGIPCZWEU-DGCLKSJQSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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

cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
CID 10944374
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751
methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate
CID 102031774
3-(1-ethyl-2-methylidene-3-propylcyclopentyl)-N-methylpropan-1-amine
CID 138564621
trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
CID 101410563
cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
CID 10900692
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720
dimethyl (4E)-3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11045578
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70371560

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate (CID 100946013) is trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate is C=C1[C@H](CCC)CC[C@@]1(C(C)=O)C(=O)OC.
What is the InChIKey of trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate?
The InChIKey is UDFFUUGIPCZWEU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-11-7-8-13(9(11)2,10(3)14)12(15)16-4/h11H,2,5-8H2,1,3-4H3/t11-,13-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate?
trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 100946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).