bis(hex-5-enyl) butanedioate

C16H26O4 — CID 11266048

IUPACbis(hex-5-enyl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OCCCCC=C
InChIInChI=1S/C16H26O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h3-4H,1-2,5-14H2
InChIKeyRSYMZTYHFQZTRK-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds13

About bis(hex-5-enyl) butanedioate

bis(hex-5-enyl) butanedioate (PubChem CID 11266048) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(hex-5-enyl) butanedioate.

Molecular Properties

Compound Namebis(hex-5-enyl) butanedioate
PubChem CID11266048
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(hex-5-enyl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OCCCCC=C
InChIInChI=1S/C16H26O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h3-4H,1-2,5-14H2
InChIKeyRSYMZTYHFQZTRK-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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(hex-5-enyl) butanedioate?
The IUPAC name of bis(hex-5-enyl) butanedioate (CID 11266048) is bis(hex-5-enyl) butanedioate.
What is the SMILES notation for bis(hex-5-enyl) butanedioate?
The canonical SMILES for bis(hex-5-enyl) butanedioate is C=CCCCCOC(=O)CCC(=O)OCCCCC=C.
What is the InChIKey of bis(hex-5-enyl) butanedioate?
The InChIKey is RSYMZTYHFQZTRK-UHFFFAOYSA-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/h3-4H,1-2,5-14H2.
What are the key properties of bis(hex-5-enyl) butanedioate?
bis(hex-5-enyl) butanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-5-enyl) butanedioate is sourced from PubChem (CID 11266048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).