3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal

C11H16O2 — CID 91547732

IUPAC3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal
SMILESCCOC1=CCC(CCC=O)C=C1
InChIInChI=1S/C11H16O2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7-10H,2-4,6H2,1H3
InChIKeyITFPSSXKMHQDOI-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds5

About 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal

3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal (PubChem CID 91547732) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal.

Molecular Properties

Compound Name3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal
PubChem CID91547732
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal
SMILESCCOC1=CCC(CCC=O)C=C1
InChIInChI=1S/C11H16O2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7-10H,2-4,6H2,1H3
InChIKeyITFPSSXKMHQDOI-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal 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

2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 121223692
1-(4-Methoxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 12596370
4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832
(E)-8-methoxy-2-methyloct-6-enal
CID 13751119
8-Methoxy-2-methyloct-6-enal
CID 54183745
Cyclohex-2-en-1-yl-(4-methoxycyclohexa-2,4-dien-1-yl)methanone
CID 57138830
4-Ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 87741980
4-Methoxy-1,5-di(propan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 88209269
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
4-Methoxy-1,8a-dihydronaphthalene-1-carbaldehyde
CID 88943222
3-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89146276
3-[(3E,5E,7E,9E,11E,14E,16Z,18E)-12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl]propanal
CID 89368771

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal?
The IUPAC name of 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal (CID 91547732) is 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal.
What is the SMILES notation for 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal?
The canonical SMILES for 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal is CCOC1=CCC(CCC=O)C=C1.
What is the InChIKey of 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal?
The InChIKey is ITFPSSXKMHQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7-10H,2-4,6H2,1H3.
What are the key properties of 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal?
3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal has a molecular weight of 180.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycyclohexa-2,4-dien-1-yl)propanal is sourced from PubChem (CID 91547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).