5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde

C17H20O2 — CID 166670988

IUPAC5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCC1=CC(C=O)=CCC=C1OCCC1=CCCC=C1
InChIInChI=1S/C17H20O2/c1-14-12-16(13-18)8-5-9-17(14)19-11-10-15-6-3-2-4-7-15/h3,6-9,12-13H,2,4-5,10-11H2,1H3
InChIKeyNGARHOCWJGHURK-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.03
Rot. Bonds5

About 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde

5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 166670988) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID166670988
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCC1=CC(C=O)=CCC=C1OCCC1=CCCC=C1
InChIInChI=1S/C17H20O2/c1-14-12-16(13-18)8-5-9-17(14)19-11-10-15-6-3-2-4-7-15/h3,6-9,12-13H,2,4-5,10-11H2,1H3
InChIKeyNGARHOCWJGHURK-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.03
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-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde (CID 166670988) is 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde is CC1=CC(C=O)=CCC=C1OCCC1=CCCC=C1.
What is the InChIKey of 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is NGARHOCWJGHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-14-12-16(13-18)8-5-9-17(14)19-11-10-15-6-3-2-4-7-15/h3,6-9,12-13H,2,4-5,10-11H2,1H3.
What are the key properties of 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde?
5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 256.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 166670988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).