butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane

C18H36F2O2 — CID 145009678

IUPACbutane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC.CC.CC.CCCC
InChIInChI=1S/C10H14F2O2.C4H10.2C2H6/c1-5-13-7(3)9(11)10(12)8(4)14-6-2;1-3-4-2;2*1-2/h3-6H2,1-2H3;3-4H2,1-2H3;2*1-2H3/b10-9-;;;
InChIKeyGDUWZMQYAUHIFL-BZKIHGKGSA-N
MW322.48 g/mol
LogP7.10
Rot. Bonds7

About butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane

butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane (PubChem CID 145009678) has the molecular formula C18H36F2O2 and a molecular weight of 322.48 g/mol. Its IUPAC name is butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane.

Molecular Properties

Compound Namebutane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane
PubChem CID145009678
Molecular FormulaC18H36F2O2
Molecular Weight322.48 g/mol
Exact Mass322.27
IUPAC Namebutane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC.CC.CC.CCCC
InChIInChI=1S/C10H14F2O2.C4H10.2C2H6/c1-5-13-7(3)9(11)10(12)8(4)14-6-2;1-3-4-2;2*1-2/h3-6H2,1-2H3;3-4H2,1-2H3;2*1-2H3/b10-9-;;;
InChIKeyGDUWZMQYAUHIFL-BZKIHGKGSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 57.10
H-Bond Donors ≤ 50
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;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane?
The IUPAC name of butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane (CID 145009678) is butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane.
What is the SMILES notation for butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane?
The canonical SMILES for butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane is C=C(OCC)/C(F)=C(/F)C(=C)OCC.CC.CC.CCCC.
What is the InChIKey of butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane?
The InChIKey is GDUWZMQYAUHIFL-BZKIHGKGSA-N. The full InChI is InChI=1S/C10H14F2O2.C4H10.2C2H6/c1-5-13-7(3)9(11)10(12)8(4)14-6-2;1-3-4-2;2*1-2/h3-6H2,1-2H3;3-4H2,1-2H3;2*1-2H3/b10-9-;;;.
What are the key properties of butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane?
butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane has a molecular weight of 322.48 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene;ethane is sourced from PubChem (CID 145009678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).