2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid

C16H20O4 — CID 103974385

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H20O4/c1-3-16(14(17)18,15(19)20-4-2)10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyZSKBNVZLBGBYJU-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.76
Rot. Bonds6

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid (PubChem CID 103974385) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
PubChem CID103974385
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H20O4/c1-3-16(14(17)18,15(19)20-4-2)10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyZSKBNVZLBGBYJU-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid (CID 103974385) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(CC1Cc2ccccc21)C(=O)O.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid?
The InChIKey is ZSKBNVZLBGBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-16(14(17)18,15(19)20-4-2)10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 103974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).