2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol

C11H15F3O2 — CID 163222039

IUPAC2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol
SMILESC=C/C(CC)=C(\C=C)OC(CO)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-4-8(5-2)9(6-3)16-10(7-15)11(12,13)14/h4,6,10,15H,1,3,5,7H2,2H3/b9-8-
InChIKeyBPZZDLIYURXTAL-HJWRWDBZSA-N
MW236.23 g/mol
LogP2.96
Rot. Bonds6

About 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol

2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol (PubChem CID 163222039) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol
PubChem CID163222039
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol
SMILESC=C/C(CC)=C(\C=C)OC(CO)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-4-8(5-2)9(6-3)16-10(7-15)11(12,13)14/h4,6,10,15H,1,3,5,7H2,2H3/b9-8-
InChIKeyBPZZDLIYURXTAL-HJWRWDBZSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol (CID 163222039) is 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol is C=C/C(CC)=C(\C=C)OC(CO)C(F)(F)F.
What is the InChIKey of 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol?
The InChIKey is BPZZDLIYURXTAL-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-4-8(5-2)9(6-3)16-10(7-15)11(12,13)14/h4,6,10,15H,1,3,5,7H2,2H3/b9-8-.
What are the key properties of 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol?
2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol has a molecular weight of 236.23 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]oxy-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 163222039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).