1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

C12H15F7O3 — CID 58562670

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESOC(C1CCC2(CC1)OCCO2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O3/c13-10(14,11(15,16)12(17,18)19)8(20)7-1-3-9(4-2-7)21-5-6-22-9/h7-8,20H,1-6H2
InChIKeySZJRSHMSHBLACQ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.11
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol

1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol (PubChem CID 58562670) has the molecular formula C12H15F7O3 and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
PubChem CID58562670
Molecular FormulaC12H15F7O3
Molecular Weight340.24 g/mol
Exact Mass340.09
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESOC(C1CCC2(CC1)OCCO2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O3/c13-10(14,11(15,16)12(17,18)19)8(20)7-1-3-9(4-2-7)21-5-6-22-9/h7-8,20H,1-6H2
InChIKeySZJRSHMSHBLACQ-UHFFFAOYSA-N
XLogP3.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol (CID 58562670) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol is OC(C1CCC2(CC1)OCCO2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The InChIKey is SZJRSHMSHBLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O3/c13-10(14,11(15,16)12(17,18)19)8(20)7-1-3-9(4-2-7)21-5-6-22-9/h7-8,20H,1-6H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol has a molecular weight of 340.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-ol is sourced from PubChem (CID 58562670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).