bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate

C20H30O6 — CID 174711281

IUPACbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC.O=C(O)C1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C11H20O2.C9H10O4/c1-4-6-7-8-9-10(3)11(12)13-5-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h3-9H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyPIUBONZAUMEONC-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.96
Rot. Bonds9

About bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate

bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate (PubChem CID 174711281) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
PubChem CID174711281
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC.O=C(O)C1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C11H20O2.C9H10O4/c1-4-6-7-8-9-10(3)11(12)13-5-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h3-9H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyPIUBONZAUMEONC-UHFFFAOYSA-N
XLogP3.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylideneicosanoate
CID 22336431
ethene;ethyl 2-methylideneoctanoate
CID 87556875
7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711303
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
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate (CID 174711281) is bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCC.O=C(O)C1=C(C(=O)O)C2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
The InChIKey is PIUBONZAUMEONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C9H10O4/c1-4-6-7-8-9-10(3)11(12)13-5-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h3-9H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate?
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate has a molecular weight of 366.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate is sourced from PubChem (CID 174711281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).