bis[(E)-hex-3-enyl] butanedioate

C16H26O4 — CID 91697824

IUPACbis[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CC
InChIInChI=1S/C16H26O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h5-8H,3-4,9-14H2,1-2H3/b7-5+,8-6+
InChIKeyMPKJFHUGBKINTM-KQQUZDAGSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds11

About bis[(E)-hex-3-enyl] butanedioate

bis[(E)-hex-3-enyl] butanedioate (PubChem CID 91697824) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-hex-3-enyl] butanedioate
PubChem CID91697824
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CC
InChIInChI=1S/C16H26O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h5-8H,3-4,9-14H2,1-2H3/b7-5+,8-6+
InChIKeyMPKJFHUGBKINTM-KQQUZDAGSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-hex-3-enyl] butanedioate?
The IUPAC name of bis[(E)-hex-3-enyl] butanedioate (CID 91697824) is bis[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for bis[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for bis[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CC.
What is the InChIKey of bis[(E)-hex-3-enyl] butanedioate?
The InChIKey is MPKJFHUGBKINTM-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h5-8H,3-4,9-14H2,1-2H3/b7-5+,8-6+.
What are the key properties of bis[(E)-hex-3-enyl] butanedioate?
bis[(E)-hex-3-enyl] butanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).