1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one

C10H17F3O3 — CID 89244118

IUPAC1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one
SMILESCOCOCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-15-8-16-7-5-3-2-4-6-9(14)10(11,12)13/h2-8H2,1H3
InChIKeyMPYWYNHAPYRHHE-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.69
Rot. Bonds9

About 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one

1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one (PubChem CID 89244118) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one
PubChem CID89244118
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one
SMILESCOCOCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-15-8-16-7-5-3-2-4-6-9(14)10(11,12)13/h2-8H2,1H3
InChIKeyMPYWYNHAPYRHHE-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-7-oxo-octanoic acid ethyl ester
CID 10443523
Ethyl 4,4-difluoro-9-oxodecanoate
CID 10332335
8-(2,2,2-Trifluoroethoxy)octan-2-one
CID 23560344
8-(Trifluoromethoxy)octan-2-one
CID 57920853
8-(3,3,3-Trifluoropropoxy)octan-2-one
CID 57920856
Ethyl 6,6-difluoro-7-oxooctanoate
CID 58398021
9-(2,2,2-Trifluoroethoxy)nonan-2-one
CID 59116676
1-(Dimethoxymethoxy)-4,4-difluorooctan-3-one
CID 144534919
10-(2,2,2-Trifluoroethoxy)decan-2-one
CID 145336862
7-Oxononyl 2,2,2-trifluoroacetate
CID 154646256
9-Oxoundecyl 2,2,2-trifluoroacetate
CID 155702251
Ethyl 4,4-difluoro-9-oxoundecanoate
CID 156700232

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one?
The IUPAC name of 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one (CID 89244118) is 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one?
The canonical SMILES for 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one is COCOCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one?
The InChIKey is MPYWYNHAPYRHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3/c1-15-8-16-7-5-3-2-4-6-9(14)10(11,12)13/h2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one?
1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one has a molecular weight of 242.24 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-8-(methoxymethoxy)octan-2-one is sourced from PubChem (CID 89244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).