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

C20H38O3 — CID 12731383

IUPACmethyl [(E)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyWQMRBBQHZJREGB-ZHACJKMWSA-N
MW326.52 g/mol
LogP6.81
Rot. Bonds16

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

methyl [(E)-octadec-9-enyl] carbonate (PubChem CID 12731383) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is methyl [(E)-octadec-9-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-octadec-9-enyl] carbonate
PubChem CID12731383
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namemethyl [(E)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyWQMRBBQHZJREGB-ZHACJKMWSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.81
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 methyl [(E)-octadec-9-enyl] carbonate?
The IUPAC name of methyl [(E)-octadec-9-enyl] carbonate (CID 12731383) is methyl [(E)-octadec-9-enyl] carbonate.
What is the SMILES notation for methyl [(E)-octadec-9-enyl] carbonate?
The canonical SMILES for methyl [(E)-octadec-9-enyl] carbonate is CCCCCCCC/C=C/CCCCCCCCOC(=O)OC.
What is the InChIKey of methyl [(E)-octadec-9-enyl] carbonate?
The InChIKey is WQMRBBQHZJREGB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+.
What are the key properties of methyl [(E)-octadec-9-enyl] carbonate?
methyl [(E)-octadec-9-enyl] carbonate has a molecular weight of 326.52 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-octadec-9-enyl] carbonate is sourced from PubChem (CID 12731383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).