6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one

C19H35FO4 — CID 157179330

IUPAC6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one
SMILESCC(C)OCC(=O)CCCCCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C19H35FO4/c1-15(2)19(22)11-10-17(20)13-23-12-8-6-5-7-9-18(21)14-24-16(3)4/h15-17H,5-14H2,1-4H3
InChIKeyOUGSMEUIJNGQQM-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.29
Rot. Bonds16

About 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one

6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one (PubChem CID 157179330) has the molecular formula C19H35FO4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one
PubChem CID157179330
Molecular FormulaC19H35FO4
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one
SMILESCC(C)OCC(=O)CCCCCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C19H35FO4/c1-15(2)19(22)11-10-17(20)13-23-12-8-6-5-7-9-18(21)14-24-16(3)4/h15-17H,5-14H2,1-4H3
InChIKeyOUGSMEUIJNGQQM-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

4-Butyl-2-(2,2-difluoroethoxy)-2-methyldecan-3-one
CID 130457369
6-Fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one
CID 146862843
6-Fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
CID 157179333
6-Fluoro-2-methyl-7-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
CID 157224867
6-Fluoro-2-methyl-10-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]decane-3,7-dione
CID 158507512
6-Fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one
CID 158934568
6-Fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
CID 158934570
6-Fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one
CID 160711548
6-Fluoro-1-methoxy-3,6-dimethyloctane-2,7-dione
CID 169919456
Sebacic acid, isohexyl 3-oxobut-2-yl ester
CID 91729370
1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one
CID 10266604
1-[(2S,3S)-3-(5-methylhexyl)oxiran-2-yl]decan-1-one
CID 101666498

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one (CID 157179330) is 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one is CC(C)OCC(=O)CCCCCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one?
The InChIKey is OUGSMEUIJNGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FO4/c1-15(2)19(22)11-10-17(20)13-23-12-8-6-5-7-9-18(21)14-24-16(3)4/h15-17H,5-14H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one?
6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one has a molecular weight of 346.48 g/mol, XLogP of 4.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one is sourced from PubChem (CID 157179330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).