(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol

C14H17F3O — CID 70254632

IUPAC(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol
SMILESC=CC(C/C=C/CO)C1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C14H17F3O/c1-2-11(5-3-4-10-18)12-6-8-13(9-7-12)14(15,16)17/h2-4,6-8,11,13,18H,1,5,9-10H2/b4-3+
InChIKeyJIUNZMJLDIZFIZ-ONEGZZNKSA-N
MW258.28 g/mol
LogP3.79
Rot. Bonds5

About (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol

(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol (PubChem CID 70254632) has the molecular formula C14H17F3O and a molecular weight of 258.28 g/mol. Its IUPAC name is (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol
PubChem CID70254632
Molecular FormulaC14H17F3O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol
SMILESC=CC(C/C=C/CO)C1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C14H17F3O/c1-2-11(5-3-4-10-18)12-6-8-13(9-7-12)14(15,16)17/h2-4,6-8,11,13,18H,1,5,9-10H2/b4-3+
InChIKeyJIUNZMJLDIZFIZ-ONEGZZNKSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol?
The IUPAC name of (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol (CID 70254632) is (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol.
What is the SMILES notation for (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol?
The canonical SMILES for (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol is C=CC(C/C=C/CO)C1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol?
The InChIKey is JIUNZMJLDIZFIZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17F3O/c1-2-11(5-3-4-10-18)12-6-8-13(9-7-12)14(15,16)17/h2-4,6-8,11,13,18H,1,5,9-10H2/b4-3+.
What are the key properties of (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol?
(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol has a molecular weight of 258.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol is sourced from PubChem (CID 70254632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).