bis[(2E,4E)-deca-2,4-dienyl] propanedioate

C23H36O4 — CID 88791997

IUPACbis[(2E,4E)-deca-2,4-dienyl] propanedioate
SMILESCCCCC/C=C/C=C/COC(=O)CC(=O)OC/C=C/C=C/CCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-9-11-13-15-17-19-26-22(24)21-23(25)27-20-18-16-14-12-10-8-6-4-2/h11-18H,3-10,19-21H2,1-2H3/b13-11+,14-12+,17-15+,18-16+
InChIKeySUNCJFFUOGBQDT-XZLOGWRKSA-N
MW376.54 g/mol
LogP5.85
Rot. Bonds16

About bis[(2E,4E)-deca-2,4-dienyl] propanedioate

bis[(2E,4E)-deca-2,4-dienyl] propanedioate (PubChem CID 88791997) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is bis[(2E,4E)-deca-2,4-dienyl] propanedioate.

Molecular Properties

Compound Namebis[(2E,4E)-deca-2,4-dienyl] propanedioate
PubChem CID88791997
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namebis[(2E,4E)-deca-2,4-dienyl] propanedioate
SMILESCCCCC/C=C/C=C/COC(=O)CC(=O)OC/C=C/C=C/CCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-9-11-13-15-17-19-26-22(24)21-23(25)27-20-18-16-14-12-10-8-6-4-2/h11-18H,3-10,19-21H2,1-2H3/b13-11+,14-12+,17-15+,18-16+
InChIKeySUNCJFFUOGBQDT-XZLOGWRKSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-non-2-enyl] decanoate
CID 88564768
ethyl octadeca-9,11-dienoate
CID 71333061
hexa-2,4-dienyl dodecanoate
CID 90722785
ethyl octadeca-5,10,12-trienoate
CID 71346061
(2E,4Z)-deca-2,4-dienamide
CID 87184515
[(E)-oct-2-enyl] carbamate
CID 87240762
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223

Frequently Asked Questions

What is the IUPAC name of bis[(2E,4E)-deca-2,4-dienyl] propanedioate?
The IUPAC name of bis[(2E,4E)-deca-2,4-dienyl] propanedioate (CID 88791997) is bis[(2E,4E)-deca-2,4-dienyl] propanedioate.
What is the SMILES notation for bis[(2E,4E)-deca-2,4-dienyl] propanedioate?
The canonical SMILES for bis[(2E,4E)-deca-2,4-dienyl] propanedioate is CCCCC/C=C/C=C/COC(=O)CC(=O)OC/C=C/C=C/CCCCC.
What is the InChIKey of bis[(2E,4E)-deca-2,4-dienyl] propanedioate?
The InChIKey is SUNCJFFUOGBQDT-XZLOGWRKSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-7-9-11-13-15-17-19-26-22(24)21-23(25)27-20-18-16-14-12-10-8-6-4-2/h11-18H,3-10,19-21H2,1-2H3/b13-11+,14-12+,17-15+,18-16+.
What are the key properties of bis[(2E,4E)-deca-2,4-dienyl] propanedioate?
bis[(2E,4E)-deca-2,4-dienyl] propanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.85, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E,4E)-deca-2,4-dienyl] propanedioate is sourced from PubChem (CID 88791997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).