2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid

C11H16O3 — CID 70541071

IUPAC2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid
SMILESCC1=CC(=O)CC(C)(C)C1CC(=O)O
InChIInChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14)
InChIKeyJTNYKXXVTWXNLP-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

About 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid

2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid (PubChem CID 70541071) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid
PubChem CID70541071
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid
SMILESCC1=CC(=O)CC(C)(C)C1CC(=O)O
InChIInChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14)
InChIKeyJTNYKXXVTWXNLP-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid?
The IUPAC name of 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid (CID 70541071) is 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid.
What is the SMILES notation for 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid?
The canonical SMILES for 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid is CC1=CC(=O)CC(C)(C)C1CC(=O)O.
What is the InChIKey of 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid?
The InChIKey is JTNYKXXVTWXNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid?
2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid is sourced from PubChem (CID 70541071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).