1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol

C12H19F3O — CID 88579037

IUPAC1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol
SMILESCC(C)=CC(CC(C)(O)C(F)(F)F)=C(C)C
InChIInChI=1S/C12H19F3O/c1-8(2)6-10(9(3)4)7-11(5,16)12(13,14)15/h6,16H,7H2,1-5H3
InChIKeyANYZSWVYDVGTED-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.99
Rot. Bonds3

About 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol

1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol (PubChem CID 88579037) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol
PubChem CID88579037
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol
SMILESCC(C)=CC(CC(C)(O)C(F)(F)F)=C(C)C
InChIInChI=1S/C12H19F3O/c1-8(2)6-10(9(3)4)7-11(5,16)12(13,14)15/h6,16H,7H2,1-5H3
InChIKeyANYZSWVYDVGTED-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol (CID 88579037) is 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol is CC(C)=CC(CC(C)(O)C(F)(F)F)=C(C)C.
What is the InChIKey of 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol?
The InChIKey is ANYZSWVYDVGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O/c1-8(2)6-10(9(3)4)7-11(5,16)12(13,14)15/h6,16H,7H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol?
1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol has a molecular weight of 236.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,6-dimethyl-4-propan-2-ylidenehept-5-en-2-ol is sourced from PubChem (CID 88579037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).