5-ethoxycyclohexa-1,5-diene-1-carbaldehyde

C9H12O2 — CID 22670821

IUPAC5-ethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCOC1=CC(C=O)=CCC1
InChIInChI=1S/C9H12O2/c1-2-11-9-5-3-4-8(6-9)7-10/h4,6-7H,2-3,5H2,1H3
InChIKeyLYKGOPRBMBFTKL-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds3

About 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde

5-ethoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 22670821) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-ethoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID22670821
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-ethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCOC1=CC(C=O)=CCC1
InChIInChI=1S/C9H12O2/c1-2-11-9-5-3-4-8(6-9)7-10/h4,6-7H,2-3,5H2,1H3
InChIKeyLYKGOPRBMBFTKL-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde (CID 22670821) is 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde is CCOC1=CC(C=O)=CCC1.
What is the InChIKey of 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is LYKGOPRBMBFTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-11-9-5-3-4-8(6-9)7-10/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
5-ethoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 22670821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).