methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene

C25H34O4 — CID 157190522

IUPACmethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C=C(C)C(=O)OC.COC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C10H14O2.C10H12.C5H8O2/c1-10(9(11)12-2)6-7-3-4-8(10)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4(2)5(6)7-3/h3-4,7-8H,5-6H2,1-2H3;1-2,4-5,7-10H,3,6H2;1H2,2-3H3
InChIKeyAPQJLFNZODFIIB-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.88
Rot. Bonds2

About methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene

methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 157190522) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namemethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID157190522
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namemethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C=C(C)C(=O)OC.COC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C10H14O2.C10H12.C5H8O2/c1-10(9(11)12-2)6-7-3-4-8(10)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4(2)5(6)7-3/h3-4,7-8H,5-6H2,1-2H3;1-2,4-5,7-10H,3,6H2;1H2,2-3H3
InChIKeyAPQJLFNZODFIIB-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738
methyl (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylate
CID 21597138
ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
CID 100939177
4,9-Dicarbomethoxytricyclo[5,2,1,02,6]deca-3,8-diene
CID 129680703
methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 134960739
dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate
CID 134979385
Dimethyl tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
CID 296888
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, 2-(methoxycarbonyl)-alpha-methylene-, methyl ester
CID 548804
Tricyclo[5.2.1.0(2,6)]deca-3,6-diene-8,9-dicarboxylic acid, 4-methyl-, dimethyl ester, endo-
CID 556753
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
[2-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20649919
[4-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 21344460

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 157190522) is methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.C=C(C)C(=O)OC.COC(=O)C1(C)CC2C=CC1C2.
What is the InChIKey of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is APQJLFNZODFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C10H12.C5H8O2/c1-10(9(11)12-2)6-7-3-4-8(10)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4(2)5(6)7-3/h3-4,7-8H,5-6H2,1-2H3;1-2,4-5,7-10H,3,6H2;1H2,2-3H3.
What are the key properties of methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene?
methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 398.54 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 2-methylprop-2-enoate;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 157190522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).