1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid

C16H20O3 — CID 79425894

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CC2OCCc3ccccc32)CCCC1
InChIInChI=1S/C16H20O3/c17-15(18)16(8-3-4-9-16)11-14-13-6-2-1-5-12(13)7-10-19-14/h1-2,5-6,14H,3-4,7-11H2,(H,17,18)
InChIKeyPVVAVEFXEJVVSJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.34
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 79425894) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID79425894
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CC2OCCc3ccccc32)CCCC1
InChIInChI=1S/C16H20O3/c17-15(18)16(8-3-4-9-16)11-14-13-6-2-1-5-12(13)7-10-19-14/h1-2,5-6,14H,3-4,7-11H2,(H,17,18)
InChIKeyPVVAVEFXEJVVSJ-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
CID 114982635
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 65086149
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
CID 79949074
3-amino-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclohexan-1-ol
CID 80561271
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
CID 79951061
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541706
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid (CID 79425894) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(CC2OCCc3ccccc32)CCCC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is PVVAVEFXEJVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15(18)16(8-3-4-9-16)11-14-13-6-2-1-5-12(13)7-10-19-14/h1-2,5-6,14H,3-4,7-11H2,(H,17,18).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79425894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).