butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate

C12H23FO3 — CID 57117215

IUPACbutyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate
SMILESCCCCOC(=O)C(C)C(F)C(C)C(C)O
InChIInChI=1S/C12H23FO3/c1-5-6-7-16-12(15)9(3)11(13)8(2)10(4)14/h8-11,14H,5-7H2,1-4H3
InChIKeyVCUYLSLQGKNKRO-UHFFFAOYSA-N
MW234.31 g/mol
LogP2.32
Rot. Bonds7

About butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate

butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate (PubChem CID 57117215) has the molecular formula C12H23FO3 and a molecular weight of 234.31 g/mol. Its IUPAC name is butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate.

Molecular Properties

Compound Namebutyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate
PubChem CID57117215
Molecular FormulaC12H23FO3
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Namebutyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate
SMILESCCCCOC(=O)C(C)C(F)C(C)C(C)O
InChIInChI=1S/C12H23FO3/c1-5-6-7-16-12(15)9(3)11(13)8(2)10(4)14/h8-11,14H,5-7H2,1-4H3
InChIKeyVCUYLSLQGKNKRO-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate?
The IUPAC name of butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate (CID 57117215) is butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate.
What is the SMILES notation for butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate?
The canonical SMILES for butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate is CCCCOC(=O)C(C)C(F)C(C)C(C)O.
What is the InChIKey of butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate?
The InChIKey is VCUYLSLQGKNKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO3/c1-5-6-7-16-12(15)9(3)11(13)8(2)10(4)14/h8-11,14H,5-7H2,1-4H3.
What are the key properties of butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate?
butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate has a molecular weight of 234.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate is sourced from PubChem (CID 57117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).