3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

C13H22O2 — CID 23456997

IUPAC3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)O
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10,12,14H,5,7-8H2,1-4H3
InChIKeyUECRYUKOKFMTKM-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds3

About 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 23456997) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID23456997
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)O
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10,12,14H,5,7-8H2,1-4H3
InChIKeyUECRYUKOKFMTKM-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 23456997) is 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is CC1=CCCC(C)(C)C1C(=O)CC(C)O.
What is the InChIKey of 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is UECRYUKOKFMTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10,12,14H,5,7-8H2,1-4H3.
What are the key properties of 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 23456997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).