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

C17H22O3 — CID 115926238

IUPAC2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
SMILESO=C(O)C(CC1OCCc2ccccc21)C1CCCC1
InChIInChI=1S/C17H22O3/c18-17(19)15(12-5-1-2-6-12)11-16-14-8-4-3-7-13(14)9-10-20-16/h3-4,7-8,12,15-16H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyVVPWRNWLDBDVFC-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.58
Rot. Bonds4

About 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid

2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid (PubChem CID 115926238) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
PubChem CID115926238
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
SMILESO=C(O)C(CC1OCCc2ccccc21)C1CCCC1
InChIInChI=1S/C17H22O3/c18-17(19)15(12-5-1-2-6-12)11-16-14-8-4-3-7-13(14)9-10-20-16/h3-4,7-8,12,15-16H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyVVPWRNWLDBDVFC-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-cycloheptyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]hydrazine
CID 114984729
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine
CID 64986759
cyclohexyl(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105100583
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
1-cyclopentylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-amine
CID 65138924

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The IUPAC name of 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid (CID 115926238) is 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid.
What is the SMILES notation for 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The canonical SMILES for 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid is O=C(O)C(CC1OCCc2ccccc21)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
The InChIKey is VVPWRNWLDBDVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-17(19)15(12-5-1-2-6-12)11-16-14-8-4-3-7-13(14)9-10-20-16/h3-4,7-8,12,15-16H,1-2,5-6,9-11H2,(H,18,19).
What are the key properties of 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid?
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid is sourced from PubChem (CID 115926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).