2-butyl-2-ethenyl-3-fluorohexan-1-ol

C12H23FO — CID 166974440

IUPAC2-butyl-2-ethenyl-3-fluorohexan-1-ol
SMILESC=CC(CO)(CCCC)C(F)CCC
InChIInChI=1S/C12H23FO/c1-4-7-9-12(6-3,10-14)11(13)8-5-2/h6,11,14H,3-5,7-10H2,1-2H3
InChIKeyXFMBZDNRFWIMCV-UHFFFAOYSA-N
MW202.31 g/mol
LogP3.48
Rot. Bonds8

About 2-butyl-2-ethenyl-3-fluorohexan-1-ol

2-butyl-2-ethenyl-3-fluorohexan-1-ol (PubChem CID 166974440) has the molecular formula C12H23FO and a molecular weight of 202.31 g/mol. Its IUPAC name is 2-butyl-2-ethenyl-3-fluorohexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-ethenyl-3-fluorohexan-1-ol
PubChem CID166974440
Molecular FormulaC12H23FO
Molecular Weight202.31 g/mol
Exact Mass202.17
IUPAC Name2-butyl-2-ethenyl-3-fluorohexan-1-ol
SMILESC=CC(CO)(CCCC)C(F)CCC
InChIInChI=1S/C12H23FO/c1-4-7-9-12(6-3,10-14)11(13)8-5-2/h6,11,14H,3-5,7-10H2,1-2H3
InChIKeyXFMBZDNRFWIMCV-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethenyl-3-fluorohexan-1-ol?
The IUPAC name of 2-butyl-2-ethenyl-3-fluorohexan-1-ol (CID 166974440) is 2-butyl-2-ethenyl-3-fluorohexan-1-ol.
What is the SMILES notation for 2-butyl-2-ethenyl-3-fluorohexan-1-ol?
The canonical SMILES for 2-butyl-2-ethenyl-3-fluorohexan-1-ol is C=CC(CO)(CCCC)C(F)CCC.
What is the InChIKey of 2-butyl-2-ethenyl-3-fluorohexan-1-ol?
The InChIKey is XFMBZDNRFWIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO/c1-4-7-9-12(6-3,10-14)11(13)8-5-2/h6,11,14H,3-5,7-10H2,1-2H3.
What are the key properties of 2-butyl-2-ethenyl-3-fluorohexan-1-ol?
2-butyl-2-ethenyl-3-fluorohexan-1-ol has a molecular weight of 202.31 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethenyl-3-fluorohexan-1-ol is sourced from PubChem (CID 166974440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).