methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate

C18H23FO3 — CID 14677868

IUPACmethyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC(C)(OC)CC1(C)C
InChIInChI=1S/C18H23FO3/c1-17(2)11-18(3,22-5)10-14(15(17)16(20)21-4)12-6-8-13(19)9-7-12/h6-10,15H,11H2,1-5H3
InChIKeyABKDXDYRSZEYFZ-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.83
Rot. Bonds3

About methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate

methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate (PubChem CID 14677868) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
PubChem CID14677868
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC(C)(OC)CC1(C)C
InChIInChI=1S/C18H23FO3/c1-17(2)11-18(3,22-5)10-14(15(17)16(20)21-4)12-6-8-13(19)9-7-12/h6-10,15H,11H2,1-5H3
InChIKeyABKDXDYRSZEYFZ-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate (CID 14677868) is methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1C(c2ccc(F)cc2)=CC(C)(OC)CC1(C)C.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is ABKDXDYRSZEYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-17(2)11-18(3,22-5)10-14(15(17)16(20)21-4)12-6-8-13(19)9-7-12/h6-10,15H,11H2,1-5H3.
What are the key properties of methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 14677868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).