dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate

C12H20O5 — CID 162414514

IUPACdimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)C(C)(OC)C1
InChIInChI=1S/C12H20O5/c1-8-6-12(9(13)15-3,10(14)16-4)7-11(8,2)17-5/h8H,6-7H2,1-5H3
InChIKeyYBNAZWSYMQWYFF-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds3

About dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate

dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 162414514) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID162414514
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)C(C)(OC)C1
InChIInChI=1S/C12H20O5/c1-8-6-12(9(13)15-3,10(14)16-4)7-11(8,2)17-5/h8H,6-7H2,1-5H3
InChIKeyYBNAZWSYMQWYFF-UHFFFAOYSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
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 dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate (CID 162414514) is dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)C(C)(OC)C1.
What is the InChIKey of dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is YBNAZWSYMQWYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-8-6-12(9(13)15-3,10(14)16-4)7-11(8,2)17-5/h8H,6-7H2,1-5H3.
What are the key properties of dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate?
dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-3,4-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162414514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).