4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid

C14H22O2 — CID 22610224

IUPAC4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)C2=C1CC(C(=O)O)C2
InChIInChI=1S/C14H22O2/c1-13(2)5-6-14(3,4)11-8-9(12(15)16)7-10(11)13/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyRGAIUUFWYVPXFJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.62
Rot. Bonds1

About 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid

4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid (PubChem CID 22610224) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid
PubChem CID22610224
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)C2=C1CC(C(=O)O)C2
InChIInChI=1S/C14H22O2/c1-13(2)5-6-14(3,4)11-8-9(12(15)16)7-10(11)13/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyRGAIUUFWYVPXFJ-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid (CID 22610224) is 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid is CC1(C)CCC(C)(C)C2=C1CC(C(=O)O)C2.
What is the InChIKey of 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid?
The InChIKey is RGAIUUFWYVPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)5-6-14(3,4)11-8-9(12(15)16)7-10(11)13/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid?
4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetramethyl-2,3,5,6-tetrahydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 22610224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).