hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

C20H37F3O4 — CID 91600817

IUPAChexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)F.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H24O2.C8H13F3O2/c1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-4-7(2,3)6(12)13-5-8(9,10)11/h5-10H2,1-4H3;4-5H2,1-3H3
InChIKeySKEBTFNIFYBIBX-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.07
Rot. Bonds10

About hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (PubChem CID 91600817) has the molecular formula C20H37F3O4 and a molecular weight of 398.51 g/mol. Its IUPAC name is hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namehexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
PubChem CID91600817
Molecular FormulaC20H37F3O4
Molecular Weight398.51 g/mol
Exact Mass398.26
IUPAC Namehexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)F.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H24O2.C8H13F3O2/c1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-4-7(2,3)6(12)13-5-8(9,10)11/h5-10H2,1-4H3;4-5H2,1-3H3
InChIKeySKEBTFNIFYBIBX-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate 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

tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethylbutanoate
CID 59940538
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
decyl 3-ethoxy-2,2-dimethylpropanoate
CID 175299622
heptyl 2,2-dimethylpentanoate
CID 138486216
1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
CID 91692971
dihexyl 2,2-difluoropropanedioate
CID 154336764
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
tricosyl 2,2,2-trifluoroacetate
CID 14574257
octyl 2,2,2-trifluoroacetate
CID 520219
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586

Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The IUPAC name of hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (CID 91600817) is hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.
What is the SMILES notation for hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The canonical SMILES for hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(F)(F)F.CCCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The InChIKey is SKEBTFNIFYBIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C8H13F3O2/c1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-4-7(2,3)6(12)13-5-8(9,10)11/h5-10H2,1-4H3;4-5H2,1-3H3.
What are the key properties of hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate has a molecular weight of 398.51 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91600817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).