(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol

C8H10F2O2 — CID 134477251

IUPAC(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C8H10F2O2/c1-4-12-6(3)8(10)7(9)5(2)11/h11H,2-4H2,1H3/b8-7-
InChIKeyZMEMPCBBQOMQFH-FPLPWBNLSA-N
MW176.16 g/mol
LogP2.76
Rot. Bonds4

About (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol

(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol (PubChem CID 134477251) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
PubChem CID134477251
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C8H10F2O2/c1-4-12-6(3)8(10)7(9)5(2)11/h11H,2-4H2,1H3/b8-7-
InChIKeyZMEMPCBBQOMQFH-FPLPWBNLSA-N
XLogP2.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 52.76
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 (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol (CID 134477251) is (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol is C=C(O)/C(F)=C(/F)C(=C)OCC.
What is the InChIKey of (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The InChIKey is ZMEMPCBBQOMQFH-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-4-12-6(3)8(10)7(9)5(2)11/h11H,2-4H2,1H3/b8-7-.
What are the key properties of (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol has a molecular weight of 176.16 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 134477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).