2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C23H36O2 — CID 69217309

IUPAC2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3
InChIKeyZCMDTOISQXOOPQ-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.22
Rot. Bonds7

About 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 69217309) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID69217309
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3
InChIKeyZCMDTOISQXOOPQ-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
Boesenmaxane C
CID 164610931
Ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54375874
Propan-2-yl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 69607122
ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate
CID 118018624
methyl (1S,4R)-bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13546770
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 15924070
4,9-Dicarbomethoxytricyclo[5,2,1,02,6]deca-3,8-diene
CID 129680703
Bisdecyl norbornene dicarboxylate
CID 129840375
Ethyl 3-octylcycloheptene-1-carboxylate
CID 134872715
ethyl (1E)-3-octylcyclooctene-1-carboxylate
CID 134872732
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate
CID 138980828

Frequently Asked Questions

What is the IUPAC name of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 69217309) is 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2.
What is the InChIKey of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is ZCMDTOISQXOOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3.
What are the key properties of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69217309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).