1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol

C10H13F3O — CID 135023914

IUPAC1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
SMILESC=CCC(C)(C)C(O)C#CC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(2,3)8(14)5-7-10(11,12)13/h4,8,14H,1,6H2,2-3H3
InChIKeyYXYBNVCDZNBECU-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.52
Rot. Bonds3

About 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol

1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol (PubChem CID 135023914) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
PubChem CID135023914
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
SMILESC=CCC(C)(C)C(O)C#CC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(2,3)8(14)5-7-10(11,12)13/h4,8,14H,1,6H2,2-3H3
InChIKeyYXYBNVCDZNBECU-UHFFFAOYSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-7,7-dimethylundec-10-en-4-yn-3-ol
CID 141012200
(2R)-1,1,1-trifluoro-4,4-dimethylhex-5-en-2-ol
CID 155378097
1-Methoxy-5,5-dimethyloct-7-en-2-yn-4-ol
CID 14271068
1,1,1-Trifluoro-3,3-dimethylhex-5-en-2-ol
CID 11401144
1,1,1-Trifluorooct-7-en-2-yn-4-ol
CID 130127963
4-Ethyl-4-(trifluoromethyl)hex-1-en-3-ol
CID 162565358
6,6-Dimethylnon-8-en-3-yne-1,5-diol
CID 11084520
5,5-Dimethyloct-7-en-2-yne-1,4-diol
CID 11745031
4,4-Dimethylhept-1-en-6-yn-3-ol
CID 12576413
4,4-Dimethylhept-6-en-1-yn-3-ol
CID 14060750
2,6,6-Trimethylnona-1,8-dien-3-yn-5-ol
CID 121009760
(3R)-4,4-dimethylhept-6-en-1-yn-3-ol
CID 130685837

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol?
The IUPAC name of 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol (CID 135023914) is 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol.
What is the SMILES notation for 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol?
The canonical SMILES for 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol is C=CCC(C)(C)C(O)C#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol?
The InChIKey is YXYBNVCDZNBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-4-6-9(2,3)8(14)5-7-10(11,12)13/h4,8,14H,1,6H2,2-3H3.
What are the key properties of 1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol?
1,1,1-trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol has a molecular weight of 206.21 g/mol, XLogP of 2.52, 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-5,5-dimethyloct-7-en-2-yn-4-ol is sourced from PubChem (CID 135023914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).