2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde

C11H14O3 — CID 87638035

IUPAC2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde
SMILESO=CC1(C2=CC=CCC2)COCCO1
InChIInChI=1S/C11H14O3/c12-8-11(9-13-6-7-14-11)10-4-2-1-3-5-10/h1-2,4,8H,3,5-7,9H2
InChIKeyRASGMUNSTQBZTF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.25
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde

2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde (PubChem CID 87638035) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde
PubChem CID87638035
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde
SMILESO=CC1(C2=CC=CCC2)COCCO1
InChIInChI=1S/C11H14O3/c12-8-11(9-13-6-7-14-11)10-4-2-1-3-5-10/h1-2,4,8H,3,5-7,9H2
InChIKeyRASGMUNSTQBZTF-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.25
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 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde (CID 87638035) is 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde is O=CC1(C2=CC=CCC2)COCCO1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde?
The InChIKey is RASGMUNSTQBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-8-11(9-13-6-7-14-11)10-4-2-1-3-5-10/h1-2,4,8H,3,5-7,9H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde?
2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 87638035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).