3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol

C18H27F3O — CID 138980144

IUPAC3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol
SMILESC#CC(O)(C#CCCCCCCCCCCCC)C(F)(F)F
InChIInChI=1S/C18H27F3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(22,4-2)18(19,20)21/h2,22H,3,5-14H2,1H3
InChIKeyOVCBOTMANAJXGX-UHFFFAOYSA-N
MW316.41 g/mol
LogP5.23
Rot. Bonds10

About 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol

3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol (PubChem CID 138980144) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol
PubChem CID138980144
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol
SMILESC#CC(O)(C#CCCCCCCCCCCCC)C(F)(F)F
InChIInChI=1S/C18H27F3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(22,4-2)18(19,20)21/h2,22H,3,5-14H2,1H3
InChIKeyOVCBOTMANAJXGX-UHFFFAOYSA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethyl)heptadeca-1,4-diyn-3-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

3-Ethynylheptadeca-1,4-diyn-3-ol
CID 138980139
3-Methylheptadeca-1,4-diyn-3-ol
CID 138980298

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol?
The IUPAC name of 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol (CID 138980144) is 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol.
What is the SMILES notation for 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol?
The canonical SMILES for 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol is C#CC(O)(C#CCCCCCCCCCCCC)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol?
The InChIKey is OVCBOTMANAJXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(22,4-2)18(19,20)21/h2,22H,3,5-14H2,1H3.
What are the key properties of 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol?
3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol has a molecular weight of 316.41 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)heptadeca-1,4-diyn-3-ol is sourced from PubChem (CID 138980144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).