5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde

C13H20O3 — CID 10609192

IUPAC5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C13H20O3/c1-9-4-5-10(12-15-6-7-16-12)13(2,3)11(9)8-14/h8,10,12H,4-7H2,1-3H3
InChIKeyZOWWRPZLYHOKCS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.31
Rot. Bonds2

About 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde

5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 10609192) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID10609192
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C13H20O3/c1-9-4-5-10(12-15-6-7-16-12)13(2,3)11(9)8-14/h8,10,12H,4-7H2,1-3H3
InChIKeyZOWWRPZLYHOKCS-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-[Ethylenedioxy)-2,6,6-trimethyl-1-cyclohexencarboxaldehyde
CID 11138371
5-[2-(1,3-Dioxolan-2-yl)-ethyl]-2-methyl-1-cyclopentene-1-carboxaldehyde
CID 552564
2,6-Dimethyl-6-ethylenedioxymethyl-1-cyclohexene-1-carbaldehyde
CID 14778497
2-[2-(1,3-Dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 16084270
7,9,9-Trimethyl-1,4-dioxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 14240044
5-(1,3-Dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68968036
6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carbaldehyde
CID 10680009
2-[5-(1,3-Dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
CID 10799966
6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carbaldehyde
CID 10822350
2-(6,6,8-Trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde
CID 11020537
6-[2-(1,3-Dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 16084267
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2,3,5,5-tetramethylcyclohex-2-en-1-one
CID 16084268

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 10609192) is 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)C(C2OCCO2)CC1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is ZOWWRPZLYHOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-4-5-10(12-15-6-7-16-12)13(2,3)11(9)8-14/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde?
5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 10609192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).