2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate

C14H20F2O6 — CID 59616236

IUPAC2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate
SMILESCC(=O)OC1CCC(C(=O)OCCOC(=O)C(C)(F)F)CC1
InChIInChI=1S/C14H20F2O6/c1-9(17)22-11-5-3-10(4-6-11)12(18)20-7-8-21-13(19)14(2,15)16/h10-11H,3-8H2,1-2H3
InChIKeyJOWWKMMFEDFIOA-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.85
Rot. Bonds6

About 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate

2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate (PubChem CID 59616236) has the molecular formula C14H20F2O6 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate
PubChem CID59616236
Molecular FormulaC14H20F2O6
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate
SMILESCC(=O)OC1CCC(C(=O)OCCOC(=O)C(C)(F)F)CC1
InChIInChI=1S/C14H20F2O6/c1-9(17)22-11-5-3-10(4-6-11)12(18)20-7-8-21-13(19)14(2,15)16/h10-11H,3-8H2,1-2H3
InChIKeyJOWWKMMFEDFIOA-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate?
The IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate (CID 59616236) is 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate is CC(=O)OC1CCC(C(=O)OCCOC(=O)C(C)(F)F)CC1.
What is the InChIKey of 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate?
The InChIKey is JOWWKMMFEDFIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O6/c1-9(17)22-11-5-3-10(4-6-11)12(18)20-7-8-21-13(19)14(2,15)16/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate?
2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate has a molecular weight of 322.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 59616236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).