butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate

C15H24O2 — CID 141094411

IUPACbutyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H24O2/c1-5-6-9-17-13(16)12-10-11-7-8-15(12,4)14(11,2)3/h10-11H,5-9H2,1-4H3
InChIKeyCAISKBLYTGDGDU-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds4

About butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate

butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 141094411) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID141094411
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namebutyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H24O2/c1-5-6-9-17-13(16)12-10-11-7-8-15(12,4)14(11,2)3/h10-11H,5-9H2,1-4H3
InChIKeyCAISKBLYTGDGDU-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 123651688
butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 22754185
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
butyl 2,5-dihydro-1,2-thiazole-4-carboxylate
CID 139923011
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 4-oxoazetidine-2-carboxylate
CID 70500424

Frequently Asked Questions

What is the IUPAC name of butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 141094411) is butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate is CCCCOC(=O)C1=CC2CCC1(C)C2(C)C.
What is the InChIKey of butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is CAISKBLYTGDGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-9-17-13(16)12-10-11-7-8-15(12,4)14(11,2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 141094411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).