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

C14H26F2O2 — CID 145009674

IUPACbutane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC.CC.CCCC
InChIInChI=1S/C8H10F2O2.C4H10.C2H6/c1-4-12-6(3)8(10)7(9)5(2)11;1-3-4-2;1-2/h11H,2-4H2,1H3;3-4H2,1-2H3;1-2H3/b8-7-;;
InChIKeyZDPIAUBONNBSOT-OTMFCZTRSA-N
MW264.36 g/mol
LogP5.59
Rot. Bonds5

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

butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol (PubChem CID 145009674) has the molecular formula C14H26F2O2 and a molecular weight of 264.36 g/mol. Its IUPAC name is butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Namebutane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
PubChem CID145009674
Molecular FormulaC14H26F2O2
Molecular Weight264.36 g/mol
Exact Mass264.19
IUPAC Namebutane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC.CC.CCCC
InChIInChI=1S/C8H10F2O2.C4H10.C2H6/c1-4-12-6(3)8(10)7(9)5(2)11;1-3-4-2;1-2/h11H,2-4H2,1H3;3-4H2,1-2H3;1-2H3/b8-7-;;
InChIKeyZDPIAUBONNBSOT-OTMFCZTRSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.36
LogP ≤ 55.59
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 butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The IUPAC name of butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol (CID 145009674) is butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol.
What is the SMILES notation for butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The canonical SMILES for butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol is C=C(O)/C(F)=C(/F)C(=C)OCC.CC.CCCC.
What is the InChIKey of butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
The InChIKey is ZDPIAUBONNBSOT-OTMFCZTRSA-N. The full InChI is InChI=1S/C8H10F2O2.C4H10.C2H6/c1-4-12-6(3)8(10)7(9)5(2)11;1-3-4-2;1-2/h11H,2-4H2,1H3;3-4H2,1-2H3;1-2H3/b8-7-;;.
What are the key properties of butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol?
butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol has a molecular weight of 264.36 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 145009674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).