hexyl 4,4,4-trifluoro-3-hydroxybutanoate

C10H17F3O3 — CID 22481548

IUPAChexyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCCCCCOC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-2-3-4-5-6-16-9(15)7-8(14)10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyPIGRIDZIKCBRHU-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.42
Rot. Bonds7

About hexyl 4,4,4-trifluoro-3-hydroxybutanoate

hexyl 4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 22481548) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is hexyl 4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Namehexyl 4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID22481548
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Namehexyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCCCCCOC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-2-3-4-5-6-16-9(15)7-8(14)10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyPIGRIDZIKCBRHU-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-hydroxyhexanoate
CID 61293
Ethyl (S)-3-hydroxyhexanoate
CID 440151
Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 136210
Ethyl (R)-3-hydroxyhexanoate
CID 440150
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
CID 87172831
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
CID 131851936
Butyric acid, 3-hydroxy-, 2-heptyl ester
CID 35695
Hexyl (R)-3-hydroxybutyrate
CID 56936001
Ethyl (R)-(+)-4,4,4-trifluoro-3-hydroxybutyrate
CID 1810277
Ethyl 4,4-difluoro-3-hydroxybutanoate
CID 14383477
Ethyl 2,2-difluoro-3-hydroxybutanoate
CID 21239151
(S)-Ethyl 3-Hydroxy-4,4,4-Trifluorobutyrate
CID 1810276

Frequently Asked Questions

What is the IUPAC name of hexyl 4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of hexyl 4,4,4-trifluoro-3-hydroxybutanoate (CID 22481548) is hexyl 4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for hexyl 4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for hexyl 4,4,4-trifluoro-3-hydroxybutanoate is CCCCCCOC(=O)CC(O)C(F)(F)F.
What is the InChIKey of hexyl 4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is PIGRIDZIKCBRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3/c1-2-3-4-5-6-16-9(15)7-8(14)10(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of hexyl 4,4,4-trifluoro-3-hydroxybutanoate?
hexyl 4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 242.24 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 22481548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).