7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid

C14H16O4 — CID 175213163

IUPAC7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)OC(C(=O)O)CC2=O
InChIInChI=1S/C14H16O4/c1-14(2,3)8-4-5-9-10(15)7-12(13(16)17)18-11(9)6-8/h4-6,12H,7H2,1-3H3,(H,16,17)
InChIKeyVUDARWSBUHIZSJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.40
Rot. Bonds1

About 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid

7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 175213163) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
PubChem CID175213163
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)OC(C(=O)O)CC2=O
InChIInChI=1S/C14H16O4/c1-14(2,3)8-4-5-9-10(15)7-12(13(16)17)18-11(9)6-8/h4-6,12H,7H2,1-3H3,(H,16,17)
InChIKeyVUDARWSBUHIZSJ-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid (CID 175213163) is 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid is CC(C)(C)c1ccc2c(c1)OC(C(=O)O)CC2=O.
What is the InChIKey of 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is VUDARWSBUHIZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,3)8-4-5-9-10(15)7-12(13(16)17)18-11(9)6-8/h4-6,12H,7H2,1-3H3,(H,16,17).
What are the key properties of 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid?
7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 175213163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).