dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane

C12H18O4 — CID 159731557

IUPACdimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
SMILESC.COC(=O)C1C2C=CC(C2)C1C(=O)OC
InChIInChI=1S/C11H14O4.CH4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;/h3-4,6-9H,5H2,1-2H3;1H4
InChIKeyNBHJPBRGZHBOAN-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.41
Rot. Bonds2

About dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane

dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane (PubChem CID 159731557) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane.

Molecular Properties

Compound Namedimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
PubChem CID159731557
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
SMILESC.COC(=O)C1C2C=CC(C2)C1C(=O)OC
InChIInChI=1S/C11H14O4.CH4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;/h3-4,6-9H,5H2,1-2H3;1H4
InChIKeyNBHJPBRGZHBOAN-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452

Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane?
The IUPAC name of dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane (CID 159731557) is dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane.
What is the SMILES notation for dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane?
The canonical SMILES for dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane is C.COC(=O)C1C2C=CC(C2)C1C(=O)OC.
What is the InChIKey of dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane?
The InChIKey is NBHJPBRGZHBOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.CH4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;/h3-4,6-9H,5H2,1-2H3;1H4.
What are the key properties of dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane?
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane has a molecular weight of 226.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane is sourced from PubChem (CID 159731557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).