butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate

C18H20O3 — CID 172751372

IUPACbutyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate
SMILESCCCCOC(=O)c1ccccc1C1CC2C=CC1C2=O
InChIInChI=1S/C18H20O3/c1-2-3-10-21-18(20)15-7-5-4-6-13(15)16-11-12-8-9-14(16)17(12)19/h4-9,12,14,16H,2-3,10-11H2,1H3
InChIKeyKKNTYTIMMIENOX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.50
Rot. Bonds5

About butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate

butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate (PubChem CID 172751372) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate.

Molecular Properties

Compound Namebutyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate
PubChem CID172751372
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namebutyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate
SMILESCCCCOC(=O)c1ccccc1C1CC2C=CC1C2=O
InChIInChI=1S/C18H20O3/c1-2-3-10-21-18(20)15-7-5-4-6-13(15)16-11-12-8-9-14(16)17(12)19/h4-9,12,14,16H,2-3,10-11H2,1H3
InChIKeyKKNTYTIMMIENOX-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-propylbenzoate
CID 20558593
butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 22754185
octyl 2-(1,3,5-triazinan-2-yl)benzoate
CID 141454424
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate?
The IUPAC name of butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate (CID 172751372) is butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate.
What is the SMILES notation for butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate?
The canonical SMILES for butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate is CCCCOC(=O)c1ccccc1C1CC2C=CC1C2=O.
What is the InChIKey of butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate?
The InChIKey is KKNTYTIMMIENOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-3-10-21-18(20)15-7-5-4-6-13(15)16-11-12-8-9-14(16)17(12)19/h4-9,12,14,16H,2-3,10-11H2,1H3.
What are the key properties of butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate?
butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate is sourced from PubChem (CID 172751372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).