7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate

C22H34O6 — CID 174711303

IUPAC7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC.CC1(C)C2C=CC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H14O4.C11H20O2/c1-11(2)5-3-4-6(11)8(10(14)15)7(5)9(12)13;1-4-6-7-8-9-10(3)11(12)13-5-2/h3-8H,1-2H3,(H,12,13)(H,14,15);3-9H2,1-2H3
InChIKeyMAQRYTOZNLGWEN-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.31
Rot. Bonds9

About 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate

7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate (PubChem CID 174711303) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate.

Molecular Properties

Compound Name7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
PubChem CID174711303
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC.CC1(C)C2C=CC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H14O4.C11H20O2/c1-11(2)5-3-4-6(11)8(10(14)15)7(5)9(12)13;1-4-6-7-8-9-10(3)11(12)13-5-2/h3-8H,1-2H3,(H,12,13)(H,14,15);3-9H2,1-2H3
InChIKeyMAQRYTOZNLGWEN-UHFFFAOYSA-N
XLogP4.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methylideneicosanoate
CID 22336431
ethene;ethyl 2-methylideneoctanoate
CID 87556875
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711281
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
ethyl 3-methylidene-2-oxooctanoate
CID 141091200
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
fluoromethyl 2-methylidenenonanoate
CID 160819966
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The IUPAC name of 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate (CID 174711303) is 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate.
What is the SMILES notation for 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The canonical SMILES for 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCC.CC1(C)C2C=CC1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The InChIKey is MAQRYTOZNLGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C11H20O2/c1-11(2)5-3-4-6(11)8(10(14)15)7(5)9(12)13;1-4-6-7-8-9-10(3)11(12)13-5-2/h3-8H,1-2H3,(H,12,13)(H,14,15);3-9H2,1-2H3.
What are the key properties of 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate has a molecular weight of 394.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate is sourced from PubChem (CID 174711303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).