3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid

C13H16O3 — CID 82616230

IUPAC3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C13H16O3/c1-9(6-13(14)15)10-2-3-12-8-16-5-4-11(12)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15)
InChIKeyOGPQGFNYVDKWDG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds3

About 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid

3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid (PubChem CID 82616230) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
PubChem CID82616230
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C13H16O3/c1-9(6-13(14)15)10-2-3-12-8-16-5-4-11(12)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15)
InChIKeyOGPQGFNYVDKWDG-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
CID 117097127
(1R)-2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)ethanol
CID 96752946
3-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 82076746
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)propan-1-one
CID 82609750
1-(3,4-dihydro-1H-isochromen-7-yl)ethanamine
CID 82599521
3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid
CID 115114845
3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid
CID 83838204
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid (CID 82616230) is 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid is CC(CC(=O)O)c1ccc2c(c1)CCOC2.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid?
The InChIKey is OGPQGFNYVDKWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(6-13(14)15)10-2-3-12-8-16-5-4-11(12)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid?
3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid is sourced from PubChem (CID 82616230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).