5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde

C12H12O3 — CID 90911657

IUPAC5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2
InChIKeyCZKNBWSETWFVLB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds3

About 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde

5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde (PubChem CID 90911657) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde.

Molecular Properties

Compound Name5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
PubChem CID90911657
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2
InChIKeyCZKNBWSETWFVLB-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
CID 90732158
bis[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91584549
2-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethenyl]pyridine
CID 91182237
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine
CID 90765772
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine
CID 91562995
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
CID 91440135
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
CID 90898057
8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
CID 90860238
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylcyclohexa-1,3-diene
CID 163751542

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde?
The IUPAC name of 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde (CID 90911657) is 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde.
What is the SMILES notation for 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde?
The canonical SMILES for 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde is O=CC1=COC(CC2=CC=CCC2)=CO1.
What is the InChIKey of 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde?
The InChIKey is CZKNBWSETWFVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde?
5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde has a molecular weight of 204.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde is sourced from PubChem (CID 90911657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).