butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C12H16O2 — CID 22754185

IUPACbutyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyLGZKEXCMYAFYIB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds4

About butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 22754185) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namebutyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID22754185
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebutyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyLGZKEXCMYAFYIB-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
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'}

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Related Compounds

butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate
CID 172751372
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
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
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 122400520
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825

Frequently Asked Questions

What is the IUPAC name of butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 22754185) is butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCCCOC(=O)C1=CC2C=CC1C2.
What is the InChIKey of butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is LGZKEXCMYAFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 22754185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).