4-oxo-6-propan-2-ylchromene-2-carboxylic acid

C13H12O4 — CID 57348583

IUPAC4-oxo-6-propan-2-ylchromene-2-carboxylic acid
SMILESCC(C)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C13H12O4/c1-7(2)8-3-4-11-9(5-8)10(14)6-12(17-11)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyOBSZIVLSVUSYTF-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.61
Rot. Bonds2

About 4-oxo-6-propan-2-ylchromene-2-carboxylic acid

4-oxo-6-propan-2-ylchromene-2-carboxylic acid (PubChem CID 57348583) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-oxo-6-propan-2-ylchromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-propan-2-ylchromene-2-carboxylic acid
PubChem CID57348583
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name4-oxo-6-propan-2-ylchromene-2-carboxylic acid
SMILESCC(C)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C13H12O4/c1-7(2)8-3-4-11-9(5-8)10(14)6-12(17-11)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyOBSZIVLSVUSYTF-UHFFFAOYSA-N
XLogP2.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
CID 171867107
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
CID 54097828
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
CID 69489926
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936
6,16-di(propan-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149873
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-propan-2-ylchromene-2-carboxylic acid?
The IUPAC name of 4-oxo-6-propan-2-ylchromene-2-carboxylic acid (CID 57348583) is 4-oxo-6-propan-2-ylchromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-propan-2-ylchromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-propan-2-ylchromene-2-carboxylic acid is CC(C)c1ccc2oc(C(=O)O)cc(=O)c2c1.
What is the InChIKey of 4-oxo-6-propan-2-ylchromene-2-carboxylic acid?
The InChIKey is OBSZIVLSVUSYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7(2)8-3-4-11-9(5-8)10(14)6-12(17-11)13(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 4-oxo-6-propan-2-ylchromene-2-carboxylic acid?
4-oxo-6-propan-2-ylchromene-2-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-propan-2-ylchromene-2-carboxylic acid is sourced from PubChem (CID 57348583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).