1,4-bis[(E)-but-1-enoxy]butane

C12H22O2 — CID 22051874

IUPAC1,4-bis[(E)-but-1-enoxy]butane
SMILESCC/C=C/OCCCCO/C=C/CC
InChIInChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+
InChIKeyUSTRVJLLMWBTLW-NXZHAISVSA-N
MW198.31 g/mol
LogP3.65
Rot. Bonds9

About 1,4-bis[(E)-but-1-enoxy]butane

1,4-bis[(E)-but-1-enoxy]butane (PubChem CID 22051874) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,4-bis[(E)-but-1-enoxy]butane.

Molecular Properties

Compound Name1,4-bis[(E)-but-1-enoxy]butane
PubChem CID22051874
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,4-bis[(E)-but-1-enoxy]butane
SMILESCC/C=C/OCCCCO/C=C/CC
InChIInChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+
InChIKeyUSTRVJLLMWBTLW-NXZHAISVSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-but-1-enoxy]butane?
The IUPAC name of 1,4-bis[(E)-but-1-enoxy]butane (CID 22051874) is 1,4-bis[(E)-but-1-enoxy]butane.
What is the SMILES notation for 1,4-bis[(E)-but-1-enoxy]butane?
The canonical SMILES for 1,4-bis[(E)-but-1-enoxy]butane is CC/C=C/OCCCCO/C=C/CC.
What is the InChIKey of 1,4-bis[(E)-but-1-enoxy]butane?
The InChIKey is USTRVJLLMWBTLW-NXZHAISVSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+.
What are the key properties of 1,4-bis[(E)-but-1-enoxy]butane?
1,4-bis[(E)-but-1-enoxy]butane has a molecular weight of 198.31 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-but-1-enoxy]butane is sourced from PubChem (CID 22051874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).