(Z)-1,1,1-trifluorohexadec-13-en-2-one

C16H27F3O — CID 14939064

IUPAC(Z)-1,1,1-trifluorohexadec-13-en-2-one
SMILESCC/C=C\CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h3-4H,2,5-14H2,1H3/b4-3-
InChIKeyVXHRRTDMUPBLQQ-ARJAWSKDSA-N
MW292.38 g/mol
LogP5.99
Rot. Bonds12

About (Z)-1,1,1-trifluorohexadec-13-en-2-one

(Z)-1,1,1-trifluorohexadec-13-en-2-one (PubChem CID 14939064) has the molecular formula C16H27F3O and a molecular weight of 292.38 g/mol. Its IUPAC name is (Z)-1,1,1-trifluorohexadec-13-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluorohexadec-13-en-2-one
PubChem CID14939064
Molecular FormulaC16H27F3O
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name(Z)-1,1,1-trifluorohexadec-13-en-2-one
SMILESCC/C=C\CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h3-4H,2,5-14H2,1H3/b4-3-
InChIKeyVXHRRTDMUPBLQQ-ARJAWSKDSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Civetone
CID 5315941
(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one
CID 5280436
8-Cyclohexadecen-1-one
CID 6365152
5-Cyclohexadecen-1-one
CID 162268
(8Z)-cyclohexadec-8-en-1-one
CID 5362739
Cyclohexadec-8-en-1-one
CID 534634
(Z)-9-cycloheptadecen-1-one
CID 11334208
4-Cyclopentadecen-1-one
CID 20640370
(5Z)-cyclohexadec-5-en-1-one
CID 5362736
Oleyl trifluoromethyl ketone
CID 9840659
(Z)-6-heneicosen-11-one
CID 5364717
9-Cycloheptadecen-1-one
CID 10954

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluorohexadec-13-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluorohexadec-13-en-2-one (CID 14939064) is (Z)-1,1,1-trifluorohexadec-13-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluorohexadec-13-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluorohexadec-13-en-2-one is CC/C=C\CCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluorohexadec-13-en-2-one?
The InChIKey is VXHRRTDMUPBLQQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H27F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h3-4H,2,5-14H2,1H3/b4-3-.
What are the key properties of (Z)-1,1,1-trifluorohexadec-13-en-2-one?
(Z)-1,1,1-trifluorohexadec-13-en-2-one has a molecular weight of 292.38 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluorohexadec-13-en-2-one is sourced from PubChem (CID 14939064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).