methyl docos-2-enoate

C23H44O2 — CID 54176898

IUPACmethyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h21-22H,3-20H2,1-2H3
InChIKeyOZAJLXWKZVWFJS-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.76
Rot. Bonds19

About methyl docos-2-enoate

methyl docos-2-enoate (PubChem CID 54176898) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is methyl docos-2-enoate.

Molecular Properties

Compound Namemethyl docos-2-enoate
PubChem CID54176898
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Namemethyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h21-22H,3-20H2,1-2H3
InChIKeyOZAJLXWKZVWFJS-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.76
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 docos-2-enoate?
The IUPAC name of methyl docos-2-enoate (CID 54176898) is methyl docos-2-enoate.
What is the SMILES notation for methyl docos-2-enoate?
The canonical SMILES for methyl docos-2-enoate is CCCCCCCCCCCCCCCCCCCC=CC(=O)OC.
What is the InChIKey of methyl docos-2-enoate?
The InChIKey is OZAJLXWKZVWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h21-22H,3-20H2,1-2H3.
What are the key properties of methyl docos-2-enoate?
methyl docos-2-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl docos-2-enoate is sourced from PubChem (CID 54176898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).