4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid

C13H14O4 — CID 139898999

IUPAC4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid
SMILESCC(C)C1CC(=O)c2c(cccc2C(=O)O)O1
InChIInChI=1S/C13H14O4/c1-7(2)11-6-9(14)12-8(13(15)16)4-3-5-10(12)17-11/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyXHVOUVWXSJSGEJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.37
Rot. Bonds2

About 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid

4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid (PubChem CID 139898999) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid
PubChem CID139898999
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid
SMILESCC(C)C1CC(=O)c2c(cccc2C(=O)O)O1
InChIInChI=1S/C13H14O4/c1-7(2)11-6-9(14)12-8(13(15)16)4-3-5-10(12)17-11/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyXHVOUVWXSJSGEJ-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid?
The IUPAC name of 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid (CID 139898999) is 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid.
What is the SMILES notation for 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid?
The canonical SMILES for 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid is CC(C)C1CC(=O)c2c(cccc2C(=O)O)O1.
What is the InChIKey of 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid?
The InChIKey is XHVOUVWXSJSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(2)11-6-9(14)12-8(13(15)16)4-3-5-10(12)17-11/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid?
4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid is sourced from PubChem (CID 139898999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).