2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane

C20H40F2O2 — CID 131996565

IUPAC2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane
SMILESCC(C)CCOCCC(C)CCC(C)C(F)(F)COCCC(C)C
InChIInChI=1S/C20H40F2O2/c1-16(2)9-12-23-14-11-18(5)7-8-19(6)20(21,22)15-24-13-10-17(3)4/h16-19H,7-15H2,1-6H3
InChIKeyGZMZRZUEXNFDDX-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.19
Rot. Bonds15

About 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane

2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane (PubChem CID 131996565) has the molecular formula C20H40F2O2 and a molecular weight of 350.53 g/mol. Its IUPAC name is 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane.

Molecular Properties

Compound Name2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane
PubChem CID131996565
Molecular FormulaC20H40F2O2
Molecular Weight350.53 g/mol
Exact Mass350.30
IUPAC Name2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane
SMILESCC(C)CCOCCC(C)CCC(C)C(F)(F)COCCC(C)C
InChIInChI=1S/C20H40F2O2/c1-16(2)9-12-23-14-11-18(5)7-8-19(6)20(21,22)15-24-13-10-17(3)4/h16-19H,7-15H2,1-6H3
InChIKeyGZMZRZUEXNFDDX-UHFFFAOYSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.19
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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Related Compounds

gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
3-methyl-5-(3-methylbutoxy)pentan-1-ol
CID 175419850
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
CID 66049605
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
2-methyl-1-(3-methylbutoxy)propan-2-amine
CID 64537569
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
6-methyl-1-(3-methylbutoxy)heptan-3-ol
CID 115001714
3-[5-(3-aminopropoxy)-3-methylpentoxy]propan-1-amine
CID 6454523

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane?
The IUPAC name of 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane (CID 131996565) is 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane.
What is the SMILES notation for 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane?
The canonical SMILES for 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane is CC(C)CCOCCC(C)CCC(C)C(F)(F)COCCC(C)C.
What is the InChIKey of 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane?
The InChIKey is GZMZRZUEXNFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40F2O2/c1-16(2)9-12-23-14-11-18(5)7-8-19(6)20(21,22)15-24-13-10-17(3)4/h16-19H,7-15H2,1-6H3.
What are the key properties of 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane?
2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane has a molecular weight of 350.53 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane is sourced from PubChem (CID 131996565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).