2-fluorohexadec-1-en-3-one

C16H29FO — CID 132521412

IUPAC2-fluorohexadec-1-en-3-one
SMILESC=C(F)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C16H29FO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h2-14H2,1H3
InChIKeyUKFBILFNJHRQHG-UHFFFAOYSA-N
MW256.40 g/mol
LogP5.74
Rot. Bonds13

About 2-fluorohexadec-1-en-3-one

2-fluorohexadec-1-en-3-one (PubChem CID 132521412) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-fluorohexadec-1-en-3-one.

Molecular Properties

Compound Name2-fluorohexadec-1-en-3-one
PubChem CID132521412
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Name2-fluorohexadec-1-en-3-one
SMILESC=C(F)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C16H29FO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h2-14H2,1H3
InChIKeyUKFBILFNJHRQHG-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.40
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
11-methylidenetricosan-12-one
CID 146586592
2-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
CID 87789513
2-methyloct-1-en-3-one
CID 12585814
2-methoxydec-1-en-3-one
CID 131862503
2-oxoheptadecanoic acid
CID 5312901
2-oxotricosanoic acid
CID 5312932

Frequently Asked Questions

What is the IUPAC name of 2-fluorohexadec-1-en-3-one?
The IUPAC name of 2-fluorohexadec-1-en-3-one (CID 132521412) is 2-fluorohexadec-1-en-3-one.
What is the SMILES notation for 2-fluorohexadec-1-en-3-one?
The canonical SMILES for 2-fluorohexadec-1-en-3-one is C=C(F)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2-fluorohexadec-1-en-3-one?
The InChIKey is UKFBILFNJHRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h2-14H2,1H3.
What are the key properties of 2-fluorohexadec-1-en-3-one?
2-fluorohexadec-1-en-3-one has a molecular weight of 256.40 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorohexadec-1-en-3-one is sourced from PubChem (CID 132521412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).