bis[(1E,3E)-octadeca-1,3-dienyl] carbonate

C37H66O3 — CID 19420126

IUPACbis[(1E,3E)-octadeca-1,3-dienyl] carbonate
SMILESCCCCCCCCCCCCCC/C=C/C=C/OC(=O)O/C=C/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3/b31-29+,32-30+,35-33+,36-34+
InChIKeyHMOUMCKMIIHKGS-AVIUWQQVSA-N
MW558.93 g/mol
LogP13.46
Rot. Bonds30

About bis[(1E,3E)-octadeca-1,3-dienyl] carbonate

bis[(1E,3E)-octadeca-1,3-dienyl] carbonate (PubChem CID 19420126) has the molecular formula C37H66O3 and a molecular weight of 558.93 g/mol. Its IUPAC name is bis[(1E,3E)-octadeca-1,3-dienyl] carbonate.

Molecular Properties

Compound Namebis[(1E,3E)-octadeca-1,3-dienyl] carbonate
PubChem CID19420126
Molecular FormulaC37H66O3
Molecular Weight558.93 g/mol
Exact Mass558.50
IUPAC Namebis[(1E,3E)-octadeca-1,3-dienyl] carbonate
SMILESCCCCCCCCCCCCCC/C=C/C=C/OC(=O)O/C=C/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3/b31-29+,32-30+,35-33+,36-34+
InChIKeyHMOUMCKMIIHKGS-AVIUWQQVSA-N
XLogP13.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1E,3E)-octadeca-1,3-dienyl] carbonate?
The IUPAC name of bis[(1E,3E)-octadeca-1,3-dienyl] carbonate (CID 19420126) is bis[(1E,3E)-octadeca-1,3-dienyl] carbonate.
What is the SMILES notation for bis[(1E,3E)-octadeca-1,3-dienyl] carbonate?
The canonical SMILES for bis[(1E,3E)-octadeca-1,3-dienyl] carbonate is CCCCCCCCCCCCCC/C=C/C=C/OC(=O)O/C=C/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of bis[(1E,3E)-octadeca-1,3-dienyl] carbonate?
The InChIKey is HMOUMCKMIIHKGS-AVIUWQQVSA-N. The full InChI is InChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3/b31-29+,32-30+,35-33+,36-34+.
What are the key properties of bis[(1E,3E)-octadeca-1,3-dienyl] carbonate?
bis[(1E,3E)-octadeca-1,3-dienyl] carbonate has a molecular weight of 558.93 g/mol, XLogP of 13.46, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1E,3E)-octadeca-1,3-dienyl] carbonate is sourced from PubChem (CID 19420126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).