(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol

C9H11F3O — CID 143740716

IUPAC(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
SMILESC=C(C)/C(O)=C\C(=CC)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-7(9(10,11)12)5-8(13)6(2)3/h4-5,13H,2H2,1,3H3/b7-4?,8-5+
InChIKeyWFCKILGPWXQAPD-SNRNYVCESA-N
MW192.18 g/mol
LogP3.51
Rot. Bonds2

About (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol

(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol (PubChem CID 143740716) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
PubChem CID143740716
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
SMILESC=C(C)/C(O)=C\C(=CC)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-7(9(10,11)12)5-8(13)6(2)3/h4-5,13H,2H2,1,3H3/b7-4?,8-5+
InChIKeyWFCKILGPWXQAPD-SNRNYVCESA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol?
The IUPAC name of (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol (CID 143740716) is (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol is C=C(C)/C(O)=C\C(=CC)C(F)(F)F.
What is the InChIKey of (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol?
The InChIKey is WFCKILGPWXQAPD-SNRNYVCESA-N. The full InChI is InChI=1S/C9H11F3O/c1-4-7(9(10,11)12)5-8(13)6(2)3/h4-5,13H,2H2,1,3H3/b7-4?,8-5+.
What are the key properties of (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol?
(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol has a molecular weight of 192.18 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 143740716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).