docosyl 2-methylprop-2-enoate

C26H50O2 — CID 3034258

IUPACdocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3
InChIKeyOCDWICPYKQMQSQ-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.93
Rot. Bonds22

About docosyl 2-methylprop-2-enoate

docosyl 2-methylprop-2-enoate (PubChem CID 3034258) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is docosyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedocosyl 2-methylprop-2-enoate
PubChem CID3034258
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Namedocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3
InChIKeyOCDWICPYKQMQSQ-UHFFFAOYSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.93
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 docosyl 2-methylprop-2-enoate?
The IUPAC name of docosyl 2-methylprop-2-enoate (CID 3034258) is docosyl 2-methylprop-2-enoate.
What is the SMILES notation for docosyl 2-methylprop-2-enoate?
The canonical SMILES for docosyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl 2-methylprop-2-enoate?
The InChIKey is OCDWICPYKQMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3.
What are the key properties of docosyl 2-methylprop-2-enoate?
docosyl 2-methylprop-2-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 2-methylprop-2-enoate is sourced from PubChem (CID 3034258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).