(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid

C12H16O3 — CID 94037621

IUPAC(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESC[C@@H]1CCC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-7-3-4-8-5-6-9(13)10(8)12(7,2)11(14)15/h7H,3-6H2,1-2H3,(H,14,15)/t7-,12-/m1/s1
InChIKeyULYLFVXIUJLLQN-JMCQJSRRSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds1

About (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid

(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 94037621) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID94037621
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESC[C@@H]1CCC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-7-3-4-8-5-6-9(13)10(8)12(7,2)11(14)15/h7H,3-6H2,1-2H3,(H,14,15)/t7-,12-/m1/s1
InChIKeyULYLFVXIUJLLQN-JMCQJSRRSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid (CID 94037621) is (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid is C[C@@H]1CCC2=C(C(=O)CC2)[C@]1(C)C(=O)O.
What is the InChIKey of (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is ULYLFVXIUJLLQN-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-3-4-8-5-6-9(13)10(8)12(7,2)11(14)15/h7H,3-6H2,1-2H3,(H,14,15)/t7-,12-/m1/s1.
What are the key properties of (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 94037621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).