1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid

C18H35F3O3 — CID 91283214

IUPAC1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCCCCCCCOC(C)CC
InChIInChI=1S/C12H26O.C6H9F3O2/c1-4-6-7-8-9-10-11-13-12(3)5-2;1-3-5(2,4(10)11)6(7,8)9/h12H,4-11H2,1-3H3;3H2,1-2H3,(H,10,11)
InChIKeyNJHUCWZWWJJPEV-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.21
Rot. Bonds11

About 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid

1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid (PubChem CID 91283214) has the molecular formula C18H35F3O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid
PubChem CID91283214
Molecular FormulaC18H35F3O3
Molecular Weight356.47 g/mol
Exact Mass356.25
IUPAC Name1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCCCCCCCOC(C)CC
InChIInChI=1S/C12H26O.C6H9F3O2/c1-4-6-7-8-9-10-11-13-12(3)5-2;1-3-5(2,4(10)11)6(7,8)9/h12H,4-11H2,1-3H3;3H2,1-2H3,(H,10,11)
InChIKeyNJHUCWZWWJJPEV-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid 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

pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
3-hexoxybutanoic acid
CID 43536148
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
methane;2-octadecoxypropan-1-ol
CID 178185801
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
4-heptoxypentan-2-one
CID 64698347
2-hexoxy-2-methylpropanoic acid
CID 114989010
(2S)-2-heptoxypropanoic acid
CID 22301798
1-(4-methylpentan-2-yloxy)dodecane
CID 15431041
7-butan-2-yloxyheptan-1-ol
CID 90727194

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid (CID 91283214) is 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid is CCC(C)(C(=O)O)C(F)(F)F.CCCCCCCCOC(C)CC.
What is the InChIKey of 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid?
The InChIKey is NJHUCWZWWJJPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C6H9F3O2/c1-4-6-7-8-9-10-11-13-12(3)5-2;1-3-5(2,4(10)11)6(7,8)9/h12H,4-11H2,1-3H3;3H2,1-2H3,(H,10,11).
What are the key properties of 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid?
1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid has a molecular weight of 356.47 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 91283214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).