2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid

C13H18O2 — CID 123301360

IUPAC2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCC1C=C(C(=O)O)C2=CC(C)(C)CC2C1
InChIInChI=1S/C13H18O2/c1-8-4-9-6-13(2,3)7-11(9)10(5-8)12(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15)
InChIKeyBTFDSMKSFYWUQL-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.01
Rot. Bonds1

About 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid

2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 123301360) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid
PubChem CID123301360
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCC1C=C(C(=O)O)C2=CC(C)(C)CC2C1
InChIInChI=1S/C13H18O2/c1-8-4-9-6-13(2,3)7-11(9)10(5-8)12(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15)
InChIKeyBTFDSMKSFYWUQL-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid?
The IUPAC name of 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid (CID 123301360) is 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid.
What is the SMILES notation for 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid?
The canonical SMILES for 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid is CC1C=C(C(=O)O)C2=CC(C)(C)CC2C1.
What is the InChIKey of 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is BTFDSMKSFYWUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-4-9-6-13(2,3)7-11(9)10(5-8)12(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid?
2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 206.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 123301360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).