3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one

C9H14O3 — CID 12551289

IUPAC3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C9H14O3/c1-9(2)4-6(10)8(12-3)7(11)5-9/h10H,4-5H2,1-3H3
InChIKeyFAEIQRZJRGIIQH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.79
Rot. Bonds1

About 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 12551289) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID12551289
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C9H14O3/c1-9(2)4-6(10)8(12-3)7(11)5-9/h10H,4-5H2,1-3H3
InChIKeyFAEIQRZJRGIIQH-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one (CID 12551289) is 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one is COC1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FAEIQRZJRGIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)4-6(10)8(12-3)7(11)5-9/h10H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 12551289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).