2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid

C16H20O4 — CID 12769816

IUPAC2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)(C)C)O2
InChIInChI=1S/C16H20O4/c1-9(15(18)19)10-5-6-13-11(7-10)12(17)8-14(20-13)16(2,3)4/h5-7,9,14H,8H2,1-4H3,(H,18,19)
InChIKeyQFFKFMOGNNNCNM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.25
Rot. Bonds2

About 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid

2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid (PubChem CID 12769816) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid
PubChem CID12769816
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)(C)C)O2
InChIInChI=1S/C16H20O4/c1-9(15(18)19)10-5-6-13-11(7-10)12(17)8-14(20-13)16(2,3)4/h5-7,9,14H,8H2,1-4H3,(H,18,19)
InChIKeyQFFKFMOGNNNCNM-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid?
The IUPAC name of 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid (CID 12769816) is 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid?
The canonical SMILES for 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)(C)C)O2.
What is the InChIKey of 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid?
The InChIKey is QFFKFMOGNNNCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(15(18)19)10-5-6-13-11(7-10)12(17)8-14(20-13)16(2,3)4/h5-7,9,14H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid?
2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid is sourced from PubChem (CID 12769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).