4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid

C13H16O3 — CID 117314133

IUPAC4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1CCOC2
InChIInChI=1S/C13H16O3/c14-13(15)6-2-4-10-3-1-5-11-9-16-8-7-12(10)11/h1,3,5H,2,4,6-9H2,(H,14,15)
InChIKeyFYHNQBOYPGGILA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds4

About 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid

4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid (PubChem CID 117314133) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
PubChem CID117314133
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1CCOC2
InChIInChI=1S/C13H16O3/c14-13(15)6-2-4-10-3-1-5-11-9-16-8-7-12(10)11/h1,3,5H,2,4,6-9H2,(H,14,15)
InChIKeyFYHNQBOYPGGILA-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine
CID 117293860
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
5-(chloromethyl)-3,4-dihydro-1H-isochromene
CID 124706944
3,4-dihydro-1H-isochromen-5-ylmethanesulfonyl fluoride
CID 165478983
4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid
CID 117318569
13-(9H-fluoren-1-yl)tridecanoic acid
CID 175383257
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-2-methylpropan-2-amine
CID 59487285
2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid
CID 83834040
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
CID 117341847
2-[1-(3,4-dihydro-1H-isochromen-5-ylmethyl)-4-methoxypyrrolidin-2-yl]acetic acid
CID 167982792

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid (CID 117314133) is 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid is O=C(O)CCCc1cccc2c1CCOC2.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid?
The InChIKey is FYHNQBOYPGGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(15)6-2-4-10-3-1-5-11-9-16-8-7-12(10)11/h1,3,5H,2,4,6-9H2,(H,14,15).
What are the key properties of 4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid?
4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.17, 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-1H-isochromen-5-yl)butanoic acid is sourced from PubChem (CID 117314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).