methyl (E)-icos-2-enoate

C21H40O2 — CID 14389738

IUPACmethyl (E)-icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=O)OC
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h19-20H,3-18H2,1-2H3/b20-19+
InChIKeySYHMKLURAMOAEN-FMQUCBEESA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About methyl (E)-icos-2-enoate

methyl (E)-icos-2-enoate (PubChem CID 14389738) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is methyl (E)-icos-2-enoate.

Molecular Properties

Compound Namemethyl (E)-icos-2-enoate
PubChem CID14389738
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namemethyl (E)-icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=O)OC
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h19-20H,3-18H2,1-2H3/b20-19+
InChIKeySYHMKLURAMOAEN-FMQUCBEESA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-icos-2-enoate?
The IUPAC name of methyl (E)-icos-2-enoate (CID 14389738) is methyl (E)-icos-2-enoate.
What is the SMILES notation for methyl (E)-icos-2-enoate?
The canonical SMILES for methyl (E)-icos-2-enoate is CCCCCCCCCCCCCCCCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-icos-2-enoate?
The InChIKey is SYHMKLURAMOAEN-FMQUCBEESA-N. The full InChI is InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h19-20H,3-18H2,1-2H3/b20-19+.
What are the key properties of methyl (E)-icos-2-enoate?
methyl (E)-icos-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-icos-2-enoate is sourced from PubChem (CID 14389738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).