2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde

C17H21FO2 — CID 14677870

IUPAC2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(C=O)C(C)(C)C1
InChIInChI=1S/C17H21FO2/c1-16(2)11-17(3,20-4)9-14(15(16)10-19)12-5-7-13(18)8-6-12/h5-8,10H,9,11H2,1-4H3
InChIKeyHQICOZOPDMNYQH-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde

2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 14677870) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID14677870
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(C=O)C(C)(C)C1
InChIInChI=1S/C17H21FO2/c1-16(2)11-17(3,20-4)9-14(15(16)10-19)12-5-7-13(18)8-6-12/h5-8,10H,9,11H2,1-4H3
InChIKeyHQICOZOPDMNYQH-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.00
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 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde (CID 14677870) is 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde is COC1(C)CC(c2ccc(F)cc2)=C(C=O)C(C)(C)C1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is HQICOZOPDMNYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-16(2)11-17(3,20-4)9-14(15(16)10-19)12-5-7-13(18)8-6-12/h5-8,10H,9,11H2,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde?
2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 276.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 14677870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).