4-ethyl-2-methylcyclohexane-1,3-dione

C9H14O2 — CID 130029472

IUPAC4-ethyl-2-methylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(C)C1=O
InChIInChI=1S/C9H14O2/c1-3-7-4-5-8(10)6(2)9(7)11/h6-7H,3-5H2,1-2H3
InChIKeyBOMBXEUKFJKRDK-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds1

About 4-ethyl-2-methylcyclohexane-1,3-dione

4-ethyl-2-methylcyclohexane-1,3-dione (PubChem CID 130029472) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-ethyl-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2-methylcyclohexane-1,3-dione
PubChem CID130029472
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-ethyl-2-methylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(C)C1=O
InChIInChI=1S/C9H14O2/c1-3-7-4-5-8(10)6(2)9(7)11/h6-7H,3-5H2,1-2H3
InChIKeyBOMBXEUKFJKRDK-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylcyclohexane-1,3-dione?
The IUPAC name of 4-ethyl-2-methylcyclohexane-1,3-dione (CID 130029472) is 4-ethyl-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 4-ethyl-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 4-ethyl-2-methylcyclohexane-1,3-dione is CCC1CCC(=O)C(C)C1=O.
What is the InChIKey of 4-ethyl-2-methylcyclohexane-1,3-dione?
The InChIKey is BOMBXEUKFJKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7-4-5-8(10)6(2)9(7)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-2-methylcyclohexane-1,3-dione?
4-ethyl-2-methylcyclohexane-1,3-dione has a molecular weight of 154.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 130029472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).