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

C11H16O3 — CID 163027111

IUPAC2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC(=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)/t9-/m0/s1
InChIKeyJTNYKXXVTWXNLP-VIFPVBQESA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

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

2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid (PubChem CID 163027111) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
PubChem CID163027111
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC(=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)/t9-/m0/s1
InChIKeyJTNYKXXVTWXNLP-VIFPVBQESA-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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Related Compounds

4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 85401037
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
CID 14890905
2-(2,2,4-trimethyl-1,3-dihydroinden-1-yl)acetic acid
CID 83910210
3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
CID 75579748
(4R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 636972
(4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 71552548
2-[(3S)-1-hydroxy-2,2,6,6-tetramethyl-4-oxopiperidin-3-yl]acetic acid
CID 171395794
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid
CID 163867526

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid (CID 163027111) is 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid is CC1=CC(=O)CC(C)(C)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid?
The InChIKey is JTNYKXXVTWXNLP-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid?
2-[(1R)-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-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 163027111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).