2-(2-methylprop-2-enoyloxy)ethyl docosanoate

C28H52O4 — CID 135130314

IUPAC2-(2-methylprop-2-enoyloxy)ethyl docosanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-25-32-28(30)26(2)3/h2,4-25H2,1,3H3
InChIKeyGIQZHYMCELDCHX-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds24

About 2-(2-methylprop-2-enoyloxy)ethyl docosanoate

2-(2-methylprop-2-enoyloxy)ethyl docosanoate (PubChem CID 135130314) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl docosanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl docosanoate
PubChem CID135130314
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl docosanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-25-32-28(30)26(2)3/h2,4-25H2,1,3H3
InChIKeyGIQZHYMCELDCHX-UHFFFAOYSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate
CID 169002157
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl docosanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl docosanoate (CID 135130314) is 2-(2-methylprop-2-enoyloxy)ethyl docosanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl docosanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl docosanoate is C=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl docosanoate?
The InChIKey is GIQZHYMCELDCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-25-32-28(30)26(2)3/h2,4-25H2,1,3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl docosanoate?
2-(2-methylprop-2-enoyloxy)ethyl docosanoate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl docosanoate is sourced from PubChem (CID 135130314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).