2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde

C11H14O4 — CID 89187682

IUPAC2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde
SMILESCOC1=CC(C)(C)CC(C(=O)C=O)C1=O
InChIInChI=1S/C11H14O4/c1-11(2)4-7(8(13)6-12)10(14)9(5-11)15-3/h5-7H,4H2,1-3H3
InChIKeyGOXJHSUCYRQZCU-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds3

About 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde

2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde (PubChem CID 89187682) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde
PubChem CID89187682
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde
SMILESCOC1=CC(C)(C)CC(C(=O)C=O)C1=O
InChIInChI=1S/C11H14O4/c1-11(2)4-7(8(13)6-12)10(14)9(5-11)15-3/h5-7H,4H2,1-3H3
InChIKeyGOXJHSUCYRQZCU-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde (CID 89187682) is 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde is COC1=CC(C)(C)CC(C(=O)C=O)C1=O.
What is the InChIKey of 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The InChIKey is GOXJHSUCYRQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-11(2)4-7(8(13)6-12)10(14)9(5-11)15-3/h5-7H,4H2,1-3H3.
What are the key properties of 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde?
2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde has a molecular weight of 210.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 89187682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).