bis[(E)-octadec-9-enyl] carbonate

C37H70O3 — CID 22342299

IUPACbis[(E)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C37H70O3/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/h17-20H,3-16,21-36H2,1-2H3/b19-17+,20-18+
InChIKeyRCEORVKQNSLBJN-XPWSMXQVSA-N
MW562.96 g/mol
LogP13.21
Rot. Bonds32

About bis[(E)-octadec-9-enyl] carbonate

bis[(E)-octadec-9-enyl] carbonate (PubChem CID 22342299) has the molecular formula C37H70O3 and a molecular weight of 562.96 g/mol. Its IUPAC name is bis[(E)-octadec-9-enyl] carbonate.

Molecular Properties

Compound Namebis[(E)-octadec-9-enyl] carbonate
PubChem CID22342299
Molecular FormulaC37H70O3
Molecular Weight562.96 g/mol
Exact Mass562.53
IUPAC Namebis[(E)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C37H70O3/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/h17-20H,3-16,21-36H2,1-2H3/b19-17+,20-18+
InChIKeyRCEORVKQNSLBJN-XPWSMXQVSA-N
XLogP13.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 513.21
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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Related Compounds

octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958

Frequently Asked Questions

What is the IUPAC name of bis[(E)-octadec-9-enyl] carbonate?
The IUPAC name of bis[(E)-octadec-9-enyl] carbonate (CID 22342299) is bis[(E)-octadec-9-enyl] carbonate.
What is the SMILES notation for bis[(E)-octadec-9-enyl] carbonate?
The canonical SMILES for bis[(E)-octadec-9-enyl] carbonate is CCCCCCCC/C=C/CCCCCCCCOC(=O)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-octadec-9-enyl] carbonate?
The InChIKey is RCEORVKQNSLBJN-XPWSMXQVSA-N. The full InChI is InChI=1S/C37H70O3/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/h17-20H,3-16,21-36H2,1-2H3/b19-17+,20-18+.
What are the key properties of bis[(E)-octadec-9-enyl] carbonate?
bis[(E)-octadec-9-enyl] carbonate has a molecular weight of 562.96 g/mol, XLogP of 13.21, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-octadec-9-enyl] carbonate is sourced from PubChem (CID 22342299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).