2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde

C11H16O3 — CID 158843350

IUPAC2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde
SMILESCCCOC1=CCCC(OCC=O)=C1
InChIInChI=1S/C11H16O3/c1-2-7-13-10-4-3-5-11(9-10)14-8-6-12/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFZWREOVHHYPVHW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds6

About 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde

2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde (PubChem CID 158843350) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde
PubChem CID158843350
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde
SMILESCCCOC1=CCCC(OCC=O)=C1
InChIInChI=1S/C11H16O3/c1-2-7-13-10-4-3-5-11(9-10)14-8-6-12/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFZWREOVHHYPVHW-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
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-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde (CID 158843350) is 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde is CCCOC1=CCCC(OCC=O)=C1.
What is the InChIKey of 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde?
The InChIKey is FZWREOVHHYPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-7-13-10-4-3-5-11(9-10)14-8-6-12/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde?
2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde has a molecular weight of 196.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxycyclohexa-1,3-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 158843350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).