5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione

C9H12O3 — CID 57158792

IUPAC5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
SMILESCC(O)C1(C)CC(=O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6(10)9(2)5-7(11)3-4-8(9)12/h3-4,6,10H,5H2,1-2H3
InChIKeyZZVXJNCFLRBVEZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.47
Rot. Bonds1

About 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione

5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 57158792) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
PubChem CID57158792
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
SMILESCC(O)C1(C)CC(=O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6(10)9(2)5-7(11)3-4-8(9)12/h3-4,6,10H,5H2,1-2H3
InChIKeyZZVXJNCFLRBVEZ-UHFFFAOYSA-N
XLogP0.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione (CID 57158792) is 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione is CC(O)C1(C)CC(=O)C=CC1=O.
What is the InChIKey of 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is ZZVXJNCFLRBVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)9(2)5-7(11)3-4-8(9)12/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 168.19 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57158792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).