2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde

C13H20O3 — CID 24977996

IUPAC2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde
SMILESCC1=C(C2(C=O)OCCO2)C(C)(C)CCC1
InChIInChI=1S/C13H20O3/c1-10-5-4-6-12(2,3)11(10)13(9-14)15-7-8-16-13/h9H,4-8H2,1-3H3
InChIKeyAILGHBHOXNILJL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde

2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde (PubChem CID 24977996) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde
PubChem CID24977996
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde
SMILESCC1=C(C2(C=O)OCCO2)C(C)(C)CCC1
InChIInChI=1S/C13H20O3/c1-10-5-4-6-12(2,3)11(10)13(9-14)15-7-8-16-13/h9H,4-8H2,1-3H3
InChIKeyAILGHBHOXNILJL-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde (CID 24977996) is 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde is CC1=C(C2(C=O)OCCO2)C(C)(C)CCC1.
What is the InChIKey of 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde?
The InChIKey is AILGHBHOXNILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-5-4-6-12(2,3)11(10)13(9-14)15-7-8-16-13/h9H,4-8H2,1-3H3.
What are the key properties of 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde?
2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 24977996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).