1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol

C17H19F13O — CID 164668183

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol
SMILESCCCCCCC#CC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-7,10H2,1-2H3
InChIKeyJRECOXDEQFKLQO-UHFFFAOYSA-N
MW486.31 g/mol
LogP6.84
Rot. Bonds10

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol (PubChem CID 164668183) has the molecular formula C17H19F13O and a molecular weight of 486.31 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol
PubChem CID164668183
Molecular FormulaC17H19F13O
Molecular Weight486.31 g/mol
Exact Mass486.12
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol
SMILESCCCCCCC#CC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-7,10H2,1-2H3
InChIKeyJRECOXDEQFKLQO-UHFFFAOYSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
CID 162348371
2-methyldec-3-yne-1,2-diol
CID 121216457
6-methyltridec-7-yn-6-ol
CID 10353086
1,1,1-trifluoroundec-2-yne
CID 87327647
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
3-methylnon-4-yn-3-ol
CID 71352867
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
3-methylundec-1-en-4-yn-3-ol
CID 121007343

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol (CID 164668183) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol is CCCCCCC#CC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol?
The InChIKey is JRECOXDEQFKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-7,10H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol has a molecular weight of 486.31 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol is sourced from PubChem (CID 164668183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).