trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate

C12H18O5 — CID 132567594

IUPACtrans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C(C)=O)[C@@H](C)C1
InChIInChI=1S/C12H18O5/c1-7-5-12(10(14)16-3,11(15)17-4)6-9(7)8(2)13/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1
InChIKeyGBTGHZXDCMFDCL-CBAPKCEASA-N
MW242.27 g/mol
LogP0.95
Rot. Bonds3

About trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 132567594) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID132567594
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nametrans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C(C)=O)[C@@H](C)C1
InChIInChI=1S/C12H18O5/c1-7-5-12(10(14)16-3,11(15)17-4)6-9(7)8(2)13/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1
InChIKeyGBTGHZXDCMFDCL-CBAPKCEASA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate (CID 132567594) is trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C(C)=O)[C@@H](C)C1.
What is the InChIKey of trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is GBTGHZXDCMFDCL-CBAPKCEASA-N. The full InChI is InChI=1S/C12H18O5/c1-7-5-12(10(14)16-3,11(15)17-4)6-9(7)8(2)13/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1.
What are the key properties of trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 132567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).