bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid

C14H20O4 — CID 67603850

IUPACbicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid
SMILESC1=CC2CCC1C2.C=C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C7H10O4.C7H10/c1-3-11-6(8)4-5(2)7(9)10;1-2-7-4-3-6(1)5-7/h2-4H2,1H3,(H,9,10);1-2,6-7H,3-5H2
InChIKeySJNTZIAXXKCUDP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.55
Rot. Bonds4

About bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid

bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid (PubChem CID 67603850) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid
PubChem CID67603850
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid
SMILESC1=CC2CCC1C2.C=C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C7H10O4.C7H10/c1-3-11-6(8)4-5(2)7(9)10;1-2-7-4-3-6(1)5-7/h2-4H2,1H3,(H,9,10);1-2,6-7H,3-5H2
InChIKeySJNTZIAXXKCUDP-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid (CID 67603850) is bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid is C1=CC2CCC1C2.C=C(CC(=O)OCC)C(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid?
The InChIKey is SJNTZIAXXKCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C7H10/c1-3-11-6(8)4-5(2)7(9)10;1-2-7-4-3-6(1)5-7/h2-4H2,1H3,(H,9,10);1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid?
bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.55, 4 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;4-ethoxy-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 67603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).