6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde

C12H16O3 — CID 91047323

IUPAC6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde
SMILESO=CC1COCC(CC2=CC=CCC2)O1
InChIInChI=1S/C12H16O3/c13-7-12-9-14-8-11(15-12)6-10-4-2-1-3-5-10/h1-2,4,7,11-12H,3,5-6,8-9H2
InChIKeyQODUKDIXKIJIBW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.64
Rot. Bonds3

About 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde

6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde (PubChem CID 91047323) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde
PubChem CID91047323
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde
SMILESO=CC1COCC(CC2=CC=CCC2)O1
InChIInChI=1S/C12H16O3/c13-7-12-9-14-8-11(15-12)6-10-4-2-1-3-5-10/h1-2,4,7,11-12H,3,5-6,8-9H2
InChIKeyQODUKDIXKIJIBW-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde (CID 91047323) is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde is O=CC1COCC(CC2=CC=CCC2)O1.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde?
The InChIKey is QODUKDIXKIJIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-7-12-9-14-8-11(15-12)6-10-4-2-1-3-5-10/h1-2,4,7,11-12H,3,5-6,8-9H2.
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde?
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 91047323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).