4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one

C10H14O3 — CID 11008561

IUPAC4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=C(C)C(=O)CCC1O
InChIInChI=1S/C10H14O3/c1-3-7(11)10-6(2)8(12)4-5-9(10)13/h9,13H,3-5H2,1-2H3
InChIKeyZCSFAIAKISJEMY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.01
Rot. Bonds2

About 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one

4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one (PubChem CID 11008561) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one
PubChem CID11008561
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one
SMILESCCC(=O)C1=C(C)C(=O)CCC1O
InChIInChI=1S/C10H14O3/c1-3-7(11)10-6(2)8(12)4-5-9(10)13/h9,13H,3-5H2,1-2H3
InChIKeyZCSFAIAKISJEMY-UHFFFAOYSA-N
XLogP1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one (CID 11008561) is 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one is CCC(=O)C1=C(C)C(=O)CCC1O.
What is the InChIKey of 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one?
The InChIKey is ZCSFAIAKISJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-7(11)10-6(2)8(12)4-5-9(10)13/h9,13H,3-5H2,1-2H3.
What are the key properties of 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one?
4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-3-propanoylcyclohex-2-en-1-one is sourced from PubChem (CID 11008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).