7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid

C14H16O5 — CID 154812537

IUPAC7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid
SMILESCCC1(C)C(=O)C=C2C(=COC(C(=O)O)=C2C)C1O
InChIInChI=1S/C14H16O5/c1-4-14(3)10(15)5-8-7(2)11(13(17)18)19-6-9(8)12(14)16/h5-6,12,16H,4H2,1-3H3,(H,17,18)
InChIKeyCNXACDYPVKUDEK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.55
Rot. Bonds2

About 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid

7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid (PubChem CID 154812537) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid
PubChem CID154812537
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid
SMILESCCC1(C)C(=O)C=C2C(=COC(C(=O)O)=C2C)C1O
InChIInChI=1S/C14H16O5/c1-4-14(3)10(15)5-8-7(2)11(13(17)18)19-6-9(8)12(14)16/h5-6,12,16H,4H2,1-3H3,(H,17,18)
InChIKeyCNXACDYPVKUDEK-UHFFFAOYSA-N
XLogP1.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid?
The IUPAC name of 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid (CID 154812537) is 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid.
What is the SMILES notation for 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid?
The canonical SMILES for 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid is CCC1(C)C(=O)C=C2C(=COC(C(=O)O)=C2C)C1O.
What is the InChIKey of 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid?
The InChIKey is CNXACDYPVKUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-14(3)10(15)5-8-7(2)11(13(17)18)19-6-9(8)12(14)16/h5-6,12,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid?
7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-hydroxy-4,7-dimethyl-6-oxo-8H-isochromene-3-carboxylic acid is sourced from PubChem (CID 154812537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).