5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

C17H20O4 — CID 3008209

IUPAC5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H20O4/c1-12-14(9-13-5-3-2-4-6-13)15(11-21-8-7-18)17(20)10-16(12)19/h2-6,15,18H,7-11H2,1H3
InChIKeyORTMXAIFHWUCDG-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.71
Rot. Bonds6

About 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008209) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008209
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H20O4/c1-12-14(9-13-5-3-2-4-6-13)15(11-21-8-7-18)17(20)10-16(12)19/h2-6,15,18H,7-11H2,1H3
InChIKeyORTMXAIFHWUCDG-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008209) is 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CC1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is ORTMXAIFHWUCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-12-14(9-13-5-3-2-4-6-13)15(11-21-8-7-18)17(20)10-16(12)19/h2-6,15,18H,7-11H2,1H3.
What are the key properties of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 288.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).