bis[(Z)-icos-11-en-3-yl] carbonate

C41H78O3 — CID 88508561

IUPACbis[(Z)-icos-11-en-3-yl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CC)OC(=O)OC(CC)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)43-41(42)44-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,39-40H,5-20,25-38H2,1-4H3/b23-21-,24-22-
InChIKeyXAYSJBNCNODMPX-SXAUZNKPSA-N
MW619.07 g/mol
LogP14.77
Rot. Bonds34

About bis[(Z)-icos-11-en-3-yl] carbonate

bis[(Z)-icos-11-en-3-yl] carbonate (PubChem CID 88508561) has the molecular formula C41H78O3 and a molecular weight of 619.07 g/mol. Its IUPAC name is bis[(Z)-icos-11-en-3-yl] carbonate.

Molecular Properties

Compound Namebis[(Z)-icos-11-en-3-yl] carbonate
PubChem CID88508561
Molecular FormulaC41H78O3
Molecular Weight619.07 g/mol
Exact Mass618.60
IUPAC Namebis[(Z)-icos-11-en-3-yl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CC)OC(=O)OC(CC)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)43-41(42)44-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,39-40H,5-20,25-38H2,1-4H3/b23-21-,24-22-
InChIKeyXAYSJBNCNODMPX-SXAUZNKPSA-N
XLogP14.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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[(Z)-icos-11-en-3-yl] carbonate?
The IUPAC name of bis[(Z)-icos-11-en-3-yl] carbonate (CID 88508561) is bis[(Z)-icos-11-en-3-yl] carbonate.
What is the SMILES notation for bis[(Z)-icos-11-en-3-yl] carbonate?
The canonical SMILES for bis[(Z)-icos-11-en-3-yl] carbonate is CCCCCCCC/C=C\CCCCCCCC(CC)OC(=O)OC(CC)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-icos-11-en-3-yl] carbonate?
The InChIKey is XAYSJBNCNODMPX-SXAUZNKPSA-N. The full InChI is InChI=1S/C41H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)43-41(42)44-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,39-40H,5-20,25-38H2,1-4H3/b23-21-,24-22-.
What are the key properties of bis[(Z)-icos-11-en-3-yl] carbonate?
bis[(Z)-icos-11-en-3-yl] carbonate has a molecular weight of 619.07 g/mol, XLogP of 14.77, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-icos-11-en-3-yl] carbonate is sourced from PubChem (CID 88508561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).