2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid

C13H18O2 — CID 590124

IUPAC2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid
SMILESCC1(C)CCC=C2CC(CC(=O)O)C=C21
InChIInChI=1S/C13H18O2/c1-13(2)5-3-4-10-6-9(7-11(10)13)8-12(14)15/h4,7,9H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyNBQJJHKCPRPGIN-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.15
Rot. Bonds2

About 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid

2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid (PubChem CID 590124) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid
PubChem CID590124
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid
SMILESCC1(C)CCC=C2CC(CC(=O)O)C=C21
InChIInChI=1S/C13H18O2/c1-13(2)5-3-4-10-6-9(7-11(10)13)8-12(14)15/h4,7,9H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyNBQJJHKCPRPGIN-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid (CID 590124) is 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid is CC1(C)CCC=C2CC(CC(=O)O)C=C21.
What is the InChIKey of 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The InChIKey is NBQJJHKCPRPGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2)5-3-4-10-6-9(7-11(10)13)8-12(14)15/h4,7,9H,3,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid has a molecular weight of 206.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,2,5,6-tetrahydroinden-2-yl)acetic acid is sourced from PubChem (CID 590124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).