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

C12H14O3 — CID 23288809

IUPAC3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
SMILESO=C(O)CCC1OCCc2ccccc21
InChIInChI=1S/C12H14O3/c13-12(14)6-5-11-10-4-2-1-3-9(10)7-8-15-11/h1-4,11H,5-8H2,(H,13,14)
InChIKeyJHDBPPRTVRUPON-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.17
Rot. Bonds3

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

3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid (PubChem CID 23288809) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
PubChem CID23288809
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
SMILESO=C(O)CCC1OCCc2ccccc21
InChIInChI=1S/C12H14O3/c13-12(14)6-5-11-10-4-2-1-3-9(10)7-8-15-11/h1-4,11H,5-8H2,(H,13,14)
InChIKeyJHDBPPRTVRUPON-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124701205
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
CID 138551050
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid (CID 23288809) is 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid is O=C(O)CCC1OCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The InChIKey is JHDBPPRTVRUPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-12(14)6-5-11-10-4-2-1-3-9(10)7-8-15-11/h1-4,11H,5-8H2,(H,13,14).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.17, 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-1-yl)propanoic acid is sourced from PubChem (CID 23288809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).