6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde

C11H14F2O2 — CID 155286489

IUPAC6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCOC1(F)C=CC=C(F)C1C=O
InChIInChI=1S/C11H14F2O2/c1-2-3-7-15-11(13)6-4-5-10(12)9(11)8-14/h4-6,8-9H,2-3,7H2,1H3
InChIKeyPINCIKHUOILDJQ-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.71
Rot. Bonds5

About 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde

6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 155286489) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID155286489
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCOC1(F)C=CC=C(F)C1C=O
InChIInChI=1S/C11H14F2O2/c1-2-3-7-15-11(13)6-4-5-10(12)9(11)8-14/h4-6,8-9H,2-3,7H2,1H3
InChIKeyPINCIKHUOILDJQ-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butoxy-2,6-difluorocyclohexa-2,4-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 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde (CID 155286489) is 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde is CCCCOC1(F)C=CC=C(F)C1C=O.
What is the InChIKey of 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is PINCIKHUOILDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-2-3-7-15-11(13)6-4-5-10(12)9(11)8-14/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde?
6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 216.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 155286489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).