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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Related Compounds

(1R,8R)-bicyclo[6.1.0]nonane-9,9-dicarboxylate
CID 7057615
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
CID 86587087
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 71429976
methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
CID 54892504
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 134962529
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
CID 165444299

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).