2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde

C11H16O2 — CID 71414209

IUPAC2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CC(=O)C1
InChIInChI=1S/C11H16O2/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h5H,4,6-7H2,1-3H3
InChIKeyNNHICWCSGPQGRB-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.28
Rot. Bonds2

About 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde

2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde (PubChem CID 71414209) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
PubChem CID71414209
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CC(=O)C1
InChIInChI=1S/C11H16O2/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h5H,4,6-7H2,1-3H3
InChIKeyNNHICWCSGPQGRB-UHFFFAOYSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde?
The IUPAC name of 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde (CID 71414209) is 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde is CC1=C(CC=O)C(C)(C)CC(=O)C1.
What is the InChIKey of 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde?
The InChIKey is NNHICWCSGPQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h5H,4,6-7H2,1-3H3.
What are the key properties of 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde?
2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde is sourced from PubChem (CID 71414209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).