1,1,1-trifluoropentadec-12-en-2-one

C15H25F3O — CID 86037042

IUPAC1,1,1-trifluoropentadec-12-en-2-one
SMILESCCC=CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C15H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3
InChIKeyHDXWQOOZLMZQJR-UHFFFAOYSA-N
MW278.36 g/mol
LogP5.59
Rot. Bonds11

About 1,1,1-trifluoropentadec-12-en-2-one

1,1,1-trifluoropentadec-12-en-2-one (PubChem CID 86037042) has the molecular formula C15H25F3O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1,1,1-trifluoropentadec-12-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoropentadec-12-en-2-one
PubChem CID86037042
Molecular FormulaC15H25F3O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name1,1,1-trifluoropentadec-12-en-2-one
SMILESCCC=CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C15H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3
InChIKeyHDXWQOOZLMZQJR-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.36
LogP ≤ 55.59
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

octadec-15-enamide
CID 54276805
(9E,12E,15Z)-N-(trifluoromethylsulfonyl)octadeca-9,12,15-trienamide
CID 155170688
icosa-4,11,17-trienoic acid
CID 159256769
(3E,16E)-nonadeca-3,16-diene
CID 157471321
methyl (Z)-octadec-15-enoate
CID 12963319
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropentadec-12-en-2-one?
The IUPAC name of 1,1,1-trifluoropentadec-12-en-2-one (CID 86037042) is 1,1,1-trifluoropentadec-12-en-2-one.
What is the SMILES notation for 1,1,1-trifluoropentadec-12-en-2-one?
The canonical SMILES for 1,1,1-trifluoropentadec-12-en-2-one is CCC=CCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropentadec-12-en-2-one?
The InChIKey is HDXWQOOZLMZQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3.
What are the key properties of 1,1,1-trifluoropentadec-12-en-2-one?
1,1,1-trifluoropentadec-12-en-2-one has a molecular weight of 278.36 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentadec-12-en-2-one is sourced from PubChem (CID 86037042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).