(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate

C15H23FO3 — CID 165001222

IUPAC(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCC1=CC(C=O)CC(C)(C(=O)OCC(C)(C)F)C1
InChIInChI=1S/C15H23FO3/c1-5-11-6-12(9-17)8-15(4,7-11)13(18)19-10-14(2,3)16/h6,9,12H,5,7-8,10H2,1-4H3
InChIKeyIGZPWIACJSYDJK-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.23
Rot. Bonds5

About (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate

(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 165001222) has the molecular formula C15H23FO3 and a molecular weight of 270.34 g/mol. Its IUPAC name is (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID165001222
Molecular FormulaC15H23FO3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCC1=CC(C=O)CC(C)(C(=O)OCC(C)(C)F)C1
InChIInChI=1S/C15H23FO3/c1-5-11-6-12(9-17)8-15(4,7-11)13(18)19-10-14(2,3)16/h6,9,12H,5,7-8,10H2,1-4H3
InChIKeyIGZPWIACJSYDJK-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 25105602
Ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
CID 22993217
Ethyl 2,2-difluoro-2-(4-methylcyclohex-1-enyl)acetate
CID 118646971
Ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 144944683
Ethyl 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetate
CID 164136294
Ethyl 2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate
CID 177719961
(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid
CID 14033942
Methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate
CID 14509574
5,9-Dimethyl-2-oxaspiro[5.5]undec-9-en-1-one
CID 49871244
Ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
CID 134949250

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate (CID 165001222) is (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate is CCC1=CC(C=O)CC(C)(C(=O)OCC(C)(C)F)C1.
What is the InChIKey of (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is IGZPWIACJSYDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO3/c1-5-11-6-12(9-17)8-15(4,7-11)13(18)19-10-14(2,3)16/h6,9,12H,5,7-8,10H2,1-4H3.
What are the key properties of (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate?
(2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 270.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 165001222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).