dimethyl cyclopentane-1,1-dicarboxylate

C9H14O4 — CID 12609605

IUPACdimethyl cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1
InChIInChI=1S/C9H14O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-6H2,1-2H3
InChIKeyUJWFABKKWDZKCN-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds2

About dimethyl cyclopentane-1,1-dicarboxylate

dimethyl cyclopentane-1,1-dicarboxylate (PubChem CID 12609605) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclopentane-1,1-dicarboxylate
PubChem CID12609605
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1
InChIInChI=1S/C9H14O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-6H2,1-2H3
InChIKeyUJWFABKKWDZKCN-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl cyclopentane-1,1-dicarboxylate (CID 12609605) is dimethyl cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC1.
What is the InChIKey of dimethyl cyclopentane-1,1-dicarboxylate?
The InChIKey is UJWFABKKWDZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-6H2,1-2H3.
What are the key properties of dimethyl cyclopentane-1,1-dicarboxylate?
dimethyl cyclopentane-1,1-dicarboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 12609605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).