6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one

C24H45FO8 — CID 158841615

IUPAC6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)C(=O)COCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)(C)C
InChIInChI=1S/C24H45FO8/c1-20(2)22(26)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21(25)6-7-23(27)24(3,4)5/h20-21H,6-19H2,1-5H3
InChIKeyIYHVVRQWDDJYPI-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.04
Rot. Bonds23

About 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one

6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one (PubChem CID 158841615) has the molecular formula C24H45FO8 and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
PubChem CID158841615
Molecular FormulaC24H45FO8
Molecular Weight480.61 g/mol
Exact Mass480.31
IUPAC Name6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)C(=O)COCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)(C)C
InChIInChI=1S/C24H45FO8/c1-20(2)22(26)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21(25)6-7-23(27)24(3,4)5/h20-21H,6-19H2,1-5H3
InChIKeyIYHVVRQWDDJYPI-UHFFFAOYSA-N
XLogP3.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The IUPAC name of 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one (CID 158841615) is 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one is CC(C)C(=O)COCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)(C)C.
What is the InChIKey of 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The InChIKey is IYHVVRQWDDJYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FO8/c1-20(2)22(26)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21(25)6-7-23(27)24(3,4)5/h20-21H,6-19H2,1-5H3.
What are the key properties of 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one has a molecular weight of 480.61 g/mol, XLogP of 3.04, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2-dimethyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one is sourced from PubChem (CID 158841615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).