1-prop-2-enoyloxydocosyl prop-2-enoate

C28H50O4 — CID 168863323

IUPAC1-prop-2-enoyloxydocosyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCCCCCCCCCCC)OC(=O)C=C
InChIInChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31-26(29)5-2)32-27(30)6-3/h5-6,28H,2-4,7-25H2,1H3
InChIKeyOCYWRIVMZYIDIC-UHFFFAOYSA-N
MW450.70 g/mol
LogP8.59
Rot. Bonds24

About 1-prop-2-enoyloxydocosyl prop-2-enoate

1-prop-2-enoyloxydocosyl prop-2-enoate (PubChem CID 168863323) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-prop-2-enoyloxydocosyl prop-2-enoate.

Molecular Properties

Compound Name1-prop-2-enoyloxydocosyl prop-2-enoate
PubChem CID168863323
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name1-prop-2-enoyloxydocosyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCCCCCCCCCCC)OC(=O)C=C
InChIInChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31-26(29)5-2)32-27(30)6-3/h5-6,28H,2-4,7-25H2,1H3
InChIKeyOCYWRIVMZYIDIC-UHFFFAOYSA-N
XLogP8.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-phosphonooxydecyl prop-2-enoate
CID 141182725
1-phosphonooxydodecyl prop-2-enoate
CID 168863094
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
pentadecan-4-yl prop-2-enoate
CID 543287
1-iodotridecyl prop-2-enoate
CID 90218413
dodecan-3-yl prop-2-enoate
CID 543279
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxydocosyl prop-2-enoate?
The IUPAC name of 1-prop-2-enoyloxydocosyl prop-2-enoate (CID 168863323) is 1-prop-2-enoyloxydocosyl prop-2-enoate.
What is the SMILES notation for 1-prop-2-enoyloxydocosyl prop-2-enoate?
The canonical SMILES for 1-prop-2-enoyloxydocosyl prop-2-enoate is C=CC(=O)OC(CCCCCCCCCCCCCCCCCCCCC)OC(=O)C=C.
What is the InChIKey of 1-prop-2-enoyloxydocosyl prop-2-enoate?
The InChIKey is OCYWRIVMZYIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31-26(29)5-2)32-27(30)6-3/h5-6,28H,2-4,7-25H2,1H3.
What are the key properties of 1-prop-2-enoyloxydocosyl prop-2-enoate?
1-prop-2-enoyloxydocosyl prop-2-enoate has a molecular weight of 450.70 g/mol, XLogP of 8.59, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxydocosyl prop-2-enoate is sourced from PubChem (CID 168863323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).