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

C13H16O2 — CID 79425221

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
SMILESCCC(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O2/c1-2-9(13(14)15)7-11-8-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyCCXQILFJQYGFHH-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.83
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid (PubChem CID 79425221) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
PubChem CID79425221
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
SMILESCCC(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O2/c1-2-9(13(14)15)7-11-8-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyCCXQILFJQYGFHH-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid (CID 79425221) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid is CCC(CC1Cc2ccccc21)C(=O)O.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The InChIKey is CCXQILFJQYGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-9(13(14)15)7-11-8-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid is sourced from PubChem (CID 79425221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).