6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid

C12H16O2 — CID 158249785

IUPAC6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid
SMILESCC1(C)CCC2=C(C1)C(C(=O)O)=CC2
InChIInChI=1S/C12H16O2/c1-12(2)6-5-8-3-4-9(11(13)14)10(8)7-12/h4H,3,5-7H2,1-2H3,(H,13,14)
InChIKeyYGDKNIWXYXKEOJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.91
Rot. Bonds1

About 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid

6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid (PubChem CID 158249785) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid
PubChem CID158249785
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid
SMILESCC1(C)CCC2=C(C1)C(C(=O)O)=CC2
InChIInChI=1S/C12H16O2/c1-12(2)6-5-8-3-4-9(11(13)14)10(8)7-12/h4H,3,5-7H2,1-2H3,(H,13,14)
InChIKeyYGDKNIWXYXKEOJ-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid (CID 158249785) is 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid is CC1(C)CCC2=C(C1)C(C(=O)O)=CC2.
What is the InChIKey of 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid?
The InChIKey is YGDKNIWXYXKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)6-5-8-3-4-9(11(13)14)10(8)7-12/h4H,3,5-7H2,1-2H3,(H,13,14).
What are the key properties of 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid?
6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid has a molecular weight of 192.26 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3,4,5,7-tetrahydroindene-1-carboxylic acid is sourced from PubChem (CID 158249785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).