2-(prop-2-enoxymethyl)octadecyl prop-2-enoate

C25H46O3 — CID 171774458

IUPAC2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
SMILESC=CCOCC(CCCCCCCCCCCCCCCC)COC(=O)C=C
InChIInChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(22-27-21-5-2)23-28-25(26)6-3/h5-6,24H,2-4,7-23H2,1H3
InChIKeyVGNLJIXUUBKSIX-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.41
Rot. Bonds22

About 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate

2-(prop-2-enoxymethyl)octadecyl prop-2-enoate (PubChem CID 171774458) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
PubChem CID171774458
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
SMILESC=CCOCC(CCCCCCCCCCCCCCCC)COC(=O)C=C
InChIInChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(22-27-21-5-2)23-28-25(26)6-3/h5-6,24H,2-4,7-23H2,1H3
InChIKeyVGNLJIXUUBKSIX-UHFFFAOYSA-N
XLogP7.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-cyanooctyl prop-2-enoate
CID 155665658
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
2-isocyanatoheptyl prop-2-enoate
CID 137478345
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate?
The IUPAC name of 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate (CID 171774458) is 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate.
What is the SMILES notation for 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate?
The canonical SMILES for 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate is C=CCOCC(CCCCCCCCCCCCCCCC)COC(=O)C=C.
What is the InChIKey of 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate?
The InChIKey is VGNLJIXUUBKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(22-27-21-5-2)23-28-25(26)6-3/h5-6,24H,2-4,7-23H2,1H3.
What are the key properties of 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate?
2-(prop-2-enoxymethyl)octadecyl prop-2-enoate has a molecular weight of 394.64 g/mol, XLogP of 7.41, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxymethyl)octadecyl prop-2-enoate is sourced from PubChem (CID 171774458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).