bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C20H28O4 — CID 69005566

IUPACbicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C8H10O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5/h8-10H,2-7H2,1H3;4-6H,1-3H2,(H,9,10)
InChIKeyUUVRBUVSDBJWLS-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.11
Rot. Bonds5

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

bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 69005566) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID69005566
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C8H10O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5/h8-10H,2-7H2,1H3;4-6H,1-3H2,(H,9,10)
InChIKeyUUVRBUVSDBJWLS-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 69005566) is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CCCCOC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is UUVRBUVSDBJWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C8H10O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5/h8-10H,2-7H2,1H3;4-6H,1-3H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69005566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).