1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate

C14H16F6O4 — CID 58591922

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1=O
InChIInChI=1S/C14H16F6O4/c1-8(21)5-7-12(6-3-2-4-9(12)22)11(23)24-10(13(15,16)17)14(18,19)20/h10H,2-7H2,1H3
InChIKeyQQBXSNXWFYOYQZ-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.52
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate (PubChem CID 58591922) has the molecular formula C14H16F6O4 and a molecular weight of 362.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
PubChem CID58591922
Molecular FormulaC14H16F6O4
Molecular Weight362.27 g/mol
Exact Mass362.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1=O
InChIInChI=1S/C14H16F6O4/c1-8(21)5-7-12(6-3-2-4-9(12)22)11(23)24-10(13(15,16)17)14(18,19)20/h10H,2-7H2,1H3
InChIKeyQQBXSNXWFYOYQZ-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate (CID 58591922) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate is CC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1=O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate?
The InChIKey is QQBXSNXWFYOYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O4/c1-8(21)5-7-12(6-3-2-4-9(12)22)11(23)24-10(13(15,16)17)14(18,19)20/h10H,2-7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate has a molecular weight of 362.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58591922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).