butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate

C12H19F5O4 — CID 134998175

IUPACbutyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate
SMILESCCCCOC(=O)C(F)(F)C(O)(OCCCC)C(F)(F)F
InChIInChI=1S/C12H19F5O4/c1-3-5-7-20-9(18)10(13,14)11(19,12(15,16)17)21-8-6-4-2/h19H,3-8H2,1-2H3
InChIKeyALIFYVZEXKHPNR-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.03
Rot. Bonds9

About butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate

butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate (PubChem CID 134998175) has the molecular formula C12H19F5O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate
PubChem CID134998175
Molecular FormulaC12H19F5O4
Molecular Weight322.27 g/mol
Exact Mass322.12
IUPAC Namebutyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate
SMILESCCCCOC(=O)C(F)(F)C(O)(OCCCC)C(F)(F)F
InChIInChI=1S/C12H19F5O4/c1-3-5-7-20-9(18)10(13,14)11(19,12(15,16)17)21-8-6-4-2/h19H,3-8H2,1-2H3
InChIKeyALIFYVZEXKHPNR-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate?
The IUPAC name of butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate (CID 134998175) is butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate.
What is the SMILES notation for butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate?
The canonical SMILES for butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate is CCCCOC(=O)C(F)(F)C(O)(OCCCC)C(F)(F)F.
What is the InChIKey of butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate?
The InChIKey is ALIFYVZEXKHPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O4/c1-3-5-7-20-9(18)10(13,14)11(19,12(15,16)17)21-8-6-4-2/h19H,3-8H2,1-2H3.
What are the key properties of butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate?
butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate has a molecular weight of 322.27 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butoxy-2,2,4,4,4-pentafluoro-3-hydroxybutanoate is sourced from PubChem (CID 134998175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).