4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C19H32F2O2 — CID 118400819

IUPAC4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC(C)CCCOC1CCC2C3CCC(C)C(F)C3OC2C1F
InChIInChI=1S/C19H32F2O2/c1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h11-19H,4-10H2,1-3H3
InChIKeyABMDQOIQKDYYLL-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.71
Rot. Bonds5

About 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 118400819) has the molecular formula C19H32F2O2 and a molecular weight of 330.46 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID118400819
Molecular FormulaC19H32F2O2
Molecular Weight330.46 g/mol
Exact Mass330.24
IUPAC Name4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC(C)CCCOC1CCC2C3CCC(C)C(F)C3OC2C1F
InChIInChI=1S/C19H32F2O2/c1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h11-19H,4-10H2,1-3H3
InChIKeyABMDQOIQKDYYLL-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 118400819) is 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CC(C)CCCOC1CCC2C3CCC(C)C(F)C3OC2C1F.
What is the InChIKey of 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is ABMDQOIQKDYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O2/c1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h11-19H,4-10H2,1-3H3.
What are the key properties of 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 330.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 118400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).