4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid

C13H16O3 — CID 104772494

IUPAC4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
SMILESO=C(O)CCCC1CCOc2ccccc21
InChIInChI=1S/C13H16O3/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10H,3-4,7-9H2,(H,14,15)
InChIKeyBNSCYQQXAXZZJI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.81
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid

4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid (PubChem CID 104772494) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
PubChem CID104772494
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
SMILESO=C(O)CCCC1CCOc2ccccc21
InChIInChI=1S/C13H16O3/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10H,3-4,7-9H2,(H,14,15)
InChIKeyBNSCYQQXAXZZJI-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-dihydro-2H-chromen-4-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

1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
CID 104771801
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
CID 43580055
5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine
CID 118889673
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
3-(3,4-dihydro-2H-chromen-4-yl)propanal
CID 104771097

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid (CID 104772494) is 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid is O=C(O)CCCC1CCOc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid?
The InChIKey is BNSCYQQXAXZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10H,3-4,7-9H2,(H,14,15).
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid?
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid is sourced from PubChem (CID 104772494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).