1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone

C11H16O2 — CID 539609

IUPAC1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(O)C(C)=CC=CC1(C)C
InChIInChI=1S/C11H16O2/c1-8-6-5-7-10(3,4)11(8,13)9(2)12/h5-7,13H,1-4H3
InChIKeyPNJZDDXIEYKGRR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds1

About 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone

1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 539609) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID539609
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(O)C(C)=CC=CC1(C)C
InChIInChI=1S/C11H16O2/c1-8-6-5-7-10(3,4)11(8,13)9(2)12/h5-7,13H,1-4H3
InChIKeyPNJZDDXIEYKGRR-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone (CID 539609) is 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1(O)C(C)=CC=CC1(C)C.
What is the InChIKey of 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is PNJZDDXIEYKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-6-5-7-10(3,4)11(8,13)9(2)12/h5-7,13H,1-4H3.
What are the key properties of 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone?
1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 539609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).