4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde

C16H21FO2 — CID 88587236

IUPAC4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)C(F)C(OCC2=CC=CCC2)C1
InChIInChI=1S/C16H21FO2/c1-11-8-15(16(17)12(2)14(11)9-18)19-10-13-6-4-3-5-7-13/h3-4,6,9,12,15-16H,5,7-8,10H2,1-2H3
InChIKeyWXNLQQXYNZCJNF-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.54
Rot. Bonds4

About 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde

4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde (PubChem CID 88587236) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde
PubChem CID88587236
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)C(F)C(OCC2=CC=CCC2)C1
InChIInChI=1S/C16H21FO2/c1-11-8-15(16(17)12(2)14(11)9-18)19-10-13-6-4-3-5-7-13/h3-4,6,9,12,15-16H,5,7-8,10H2,1-2H3
InChIKeyWXNLQQXYNZCJNF-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.54
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 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde (CID 88587236) is 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)C(F)C(OCC2=CC=CCC2)C1.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is WXNLQQXYNZCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-11-8-15(16(17)12(2)14(11)9-18)19-10-13-6-4-3-5-7-13/h3-4,6,9,12,15-16H,5,7-8,10H2,1-2H3.
What are the key properties of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde?
4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 264.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 88587236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).