dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate

C12H18O4 — CID 14547848

IUPACdimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCCCCC21
InChIInChI=1S/C12H18O4/c1-15-10(13)12(11(14)16-2)8-6-4-3-5-7-9(8)12/h8-9H,3-7H2,1-2H3
InChIKeyQDXWGMSUNXNSIL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds2

About dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate

dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate (PubChem CID 14547848) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
PubChem CID14547848
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCCCCC21
InChIInChI=1S/C12H18O4/c1-15-10(13)12(11(14)16-2)8-6-4-3-5-7-9(8)12/h8-9H,3-7H2,1-2H3
InChIKeyQDXWGMSUNXNSIL-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
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 bicyclo[5.1.0]octane-8,8-dicarboxylate?
The IUPAC name of dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate (CID 14547848) is dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate.
What is the SMILES notation for dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate?
The canonical SMILES for dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)C2CCCCCC21.
What is the InChIKey of dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate?
The InChIKey is QDXWGMSUNXNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-10(13)12(11(14)16-2)8-6-4-3-5-7-9(8)12/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate?
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate is sourced from PubChem (CID 14547848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).