ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate

C15H24F2O4 — CID 116774985

IUPACethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C15H24F2O4/c1-5-20-12(19)15(16,17)11(18)14(21-6-2)9-7-13(3,4)8-10-14/h5-10H2,1-4H3
InChIKeyWJCRPMMZPQZWEM-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate (PubChem CID 116774985) has the molecular formula C15H24F2O4 and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate
PubChem CID116774985
Molecular FormulaC15H24F2O4
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Nameethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C15H24F2O4/c1-5-20-12(19)15(16,17)11(18)14(21-6-2)9-7-13(3,4)8-10-14/h5-10H2,1-4H3
InChIKeyWJCRPMMZPQZWEM-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethoxy-4,4-dimethylcyclohexyl)propan-1-one
CID 83226738
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
CID 116750085
1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116750112
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone
CID 116750038
ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
CID 79852429
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
1-ethoxycyclopropane-1-carbonyl chloride
CID 45081272
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
CID 62394136

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate (CID 116774985) is ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1(OCC)CCC(C)(C)CC1.
What is the InChIKey of ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is WJCRPMMZPQZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O4/c1-5-20-12(19)15(16,17)11(18)14(21-6-2)9-7-13(3,4)8-10-14/h5-10H2,1-4H3.
What are the key properties of ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 306.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxy-4,4-dimethylcyclohexyl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 116774985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).