bis(nona-2,6-dienyl) butanedioate

C22H34O4 — CID 172814579

IUPACbis(nona-2,6-dienyl) butanedioate
SMILESCCC=CCCC=CCOC(=O)CCC(=O)OCC=CCCC=CCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h5-8,13-16H,3-4,9-12,17-20H2,1-2H3
InChIKeySQIYIMRFIHESPH-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.46
Rot. Bonds15

About bis(nona-2,6-dienyl) butanedioate

bis(nona-2,6-dienyl) butanedioate (PubChem CID 172814579) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis(nona-2,6-dienyl) butanedioate.

Molecular Properties

Compound Namebis(nona-2,6-dienyl) butanedioate
PubChem CID172814579
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis(nona-2,6-dienyl) butanedioate
SMILESCCC=CCCC=CCOC(=O)CCC(=O)OCC=CCCC=CCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h5-8,13-16H,3-4,9-12,17-20H2,1-2H3
InChIKeySQIYIMRFIHESPH-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.46
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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Related Compounds

bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
[(Z)-pent-2-enyl] pentanoate
CID 5367937
hex-2-enyl hex-3-enoate
CID 71346528
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807
aminomethyl (Z)-hept-4-enoate
CID 163532586
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186

Frequently Asked Questions

What is the IUPAC name of bis(nona-2,6-dienyl) butanedioate?
The IUPAC name of bis(nona-2,6-dienyl) butanedioate (CID 172814579) is bis(nona-2,6-dienyl) butanedioate.
What is the SMILES notation for bis(nona-2,6-dienyl) butanedioate?
The canonical SMILES for bis(nona-2,6-dienyl) butanedioate is CCC=CCCC=CCOC(=O)CCC(=O)OCC=CCCC=CCC.
What is the InChIKey of bis(nona-2,6-dienyl) butanedioate?
The InChIKey is SQIYIMRFIHESPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h5-8,13-16H,3-4,9-12,17-20H2,1-2H3.
What are the key properties of bis(nona-2,6-dienyl) butanedioate?
bis(nona-2,6-dienyl) butanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nona-2,6-dienyl) butanedioate is sourced from PubChem (CID 172814579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).