2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde

C19H26O5 — CID 164598594

IUPAC2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(C=O)=C(C2=C(OC)C=CCC2)CC1
InChIInChI=1S/C19H26O5/c1-21-9-10-23-11-12-24-16-7-8-17(15(13-16)14-20)18-5-3-4-6-19(18)22-2/h4,6,13-14H,3,5,7-12H2,1-2H3
InChIKeyYINLWRGTWQAJPB-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.09
Rot. Bonds10

About 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde

2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 164598594) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID164598594
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(C=O)=C(C2=C(OC)C=CCC2)CC1
InChIInChI=1S/C19H26O5/c1-21-9-10-23-11-12-24-16-7-8-17(15(13-16)14-20)18-5-3-4-6-19(18)22-2/h4,6,13-14H,3,5,7-12H2,1-2H3
InChIKeyYINLWRGTWQAJPB-UHFFFAOYSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde (CID 164598594) is 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde is COCCOCCOC1=CC(C=O)=C(C2=C(OC)C=CCC2)CC1.
What is the InChIKey of 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is YINLWRGTWQAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-21-9-10-23-11-12-24-16-7-8-17(15(13-16)14-20)18-5-3-4-6-19(18)22-2/h4,6,13-14H,3,5,7-12H2,1-2H3.
What are the key properties of 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde?
2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 334.41 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycyclohexa-1,3-dien-1-yl)-5-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 164598594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).