butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione

C16H20O5 — CID 86757580

IUPACbutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione
SMILESCCCCOC(=O)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C12H18O2.C4H2O3/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;5-3-1-2-4(6)7-3/h4-5,9-11H,2-3,6-8H2,1H3;1-2H
InChIKeyVBQBQIPNKHQYAF-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.17
Rot. Bonds4

About butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione

butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione (PubChem CID 86757580) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione.

Molecular Properties

Compound Namebutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione
PubChem CID86757580
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namebutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione
SMILESCCCCOC(=O)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C12H18O2.C4H2O3/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;5-3-1-2-4(6)7-3/h4-5,9-11H,2-3,6-8H2,1H3;1-2H
InChIKeyVBQBQIPNKHQYAF-UHFFFAOYSA-N
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione?
The IUPAC name of butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione (CID 86757580) is butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione.
What is the SMILES notation for butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione?
The canonical SMILES for butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione is CCCCOC(=O)C1CC2C=CC1C2.O=C1C=CC(=O)O1.
What is the InChIKey of butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione?
The InChIKey is VBQBQIPNKHQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C4H2O3/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;5-3-1-2-4(6)7-3/h4-5,9-11H,2-3,6-8H2,1H3;1-2H.
What are the key properties of butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione?
butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione has a molecular weight of 292.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione is sourced from PubChem (CID 86757580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).