4-tert-butyl-4-hydroxycyclohex-2-en-1-one

C10H16O2 — CID 54100712

IUPAC4-tert-butyl-4-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)C1(O)C=CC(=O)CC1
InChIInChI=1S/C10H16O2/c1-9(2,3)10(12)6-4-8(11)5-7-10/h4,6,12H,5,7H2,1-3H3
InChIKeyNAIAHOODWYWJDG-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds

About 4-tert-butyl-4-hydroxycyclohex-2-en-1-one

4-tert-butyl-4-hydroxycyclohex-2-en-1-one (PubChem CID 54100712) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-tert-butyl-4-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-4-hydroxycyclohex-2-en-1-one
PubChem CID54100712
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-tert-butyl-4-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)C1(O)C=CC(=O)CC1
InChIInChI=1S/C10H16O2/c1-9(2,3)10(12)6-4-8(11)5-7-10/h4,6,12H,5,7H2,1-3H3
InChIKeyNAIAHOODWYWJDG-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Abscisic Acid
CID 5280896
(+/-)-Abscisic acid
CID 5375199
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
Dehydrovomifoliol
CID 688492
Vomifoliol, (+)-
CID 5280462
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
Abscisic aldehyde, (+)-
CID 5282224
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
CID 287291

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-hydroxycyclohex-2-en-1-one?
The IUPAC name of 4-tert-butyl-4-hydroxycyclohex-2-en-1-one (CID 54100712) is 4-tert-butyl-4-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-4-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 4-tert-butyl-4-hydroxycyclohex-2-en-1-one is CC(C)(C)C1(O)C=CC(=O)CC1.
What is the InChIKey of 4-tert-butyl-4-hydroxycyclohex-2-en-1-one?
The InChIKey is NAIAHOODWYWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2,3)10(12)6-4-8(11)5-7-10/h4,6,12H,5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-4-hydroxycyclohex-2-en-1-one?
4-tert-butyl-4-hydroxycyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 54100712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).