3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid

C15H20O3 — CID 117097127

IUPAC3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C15H20O3/c1-10(8-14(16)17)11-4-5-13-12(9-11)6-7-15(2,3)18-13/h4-5,9-10H,6-8H2,1-3H3,(H,16,17)
InChIKeyOSYIGTDKYZTZKP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.37
Rot. Bonds3

About 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid

3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid (PubChem CID 117097127) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
PubChem CID117097127
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C15H20O3/c1-10(8-14(16)17)11-4-5-13-12(9-11)6-7-15(2,3)18-13/h4-5,9-10H,6-8H2,1-3H3,(H,16,17)
InChIKeyOSYIGTDKYZTZKP-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methoxyacetic acid
CID 129394553
(1R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanamine
CID 42129765
2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine
CID 117096978
3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
CID 82616230
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 124862513
2-amino-1-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)ethanol
CID 117097087
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
CID 117311166

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid (CID 117097127) is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid is CC(CC(=O)O)c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid?
The InChIKey is OSYIGTDKYZTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(8-14(16)17)11-4-5-13-12(9-11)6-7-15(2,3)18-13/h4-5,9-10H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid?
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid is sourced from PubChem (CID 117097127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).