4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one

C14H21F3O3 — CID 58562505

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one
SMILESCCC(CC(=O)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H21F3O3/c1-2-10(9-12(18)14(15,16)17)11-3-5-13(6-4-11)19-7-8-20-13/h10-11H,2-9H2,1H3
InChIKeyBBTBWQYJNMMYAO-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.47
Rot. Bonds4

About 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one

4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one (PubChem CID 58562505) has the molecular formula C14H21F3O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one
PubChem CID58562505
Molecular FormulaC14H21F3O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one
SMILESCCC(CC(=O)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H21F3O3/c1-2-10(9-12(18)14(15,16)17)11-3-5-13(6-4-11)19-7-8-20-13/h10-11H,2-9H2,1H3
InChIKeyBBTBWQYJNMMYAO-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one (CID 58562505) is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one is CCC(CC(=O)C(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one?
The InChIKey is BBTBWQYJNMMYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O3/c1-2-10(9-12(18)14(15,16)17)11-3-5-13(6-4-11)19-7-8-20-13/h10-11H,2-9H2,1H3.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one?
4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one has a molecular weight of 294.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 58562505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).