2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate

C28H47NO5 — CID 102166829

IUPAC2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C28H47NO5/c1-6-7-8-15-18-25(34-28(32)24(4)5)19-16-13-11-9-10-12-14-17-20-26(30)29-21-22-33-27(31)23(2)3/h13,16,25H,2,4,6-12,14-15,17-22H2,1,3,5H3,(H,29,30)/b16-13+
InChIKeyPFMBJPJYCNBYEH-DTQAZKPQSA-N
MW477.69 g/mol
LogP6.36
Rot. Bonds21

About 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate

2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 102166829) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID102166829
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C28H47NO5/c1-6-7-8-15-18-25(34-28(32)24(4)5)19-16-13-11-9-10-12-14-17-20-26(30)29-21-22-33-27(31)23(2)3/h13,16,25H,2,4,6-12,14-15,17-22H2,1,3,5H3,(H,29,30)/b16-13+
InChIKeyPFMBJPJYCNBYEH-DTQAZKPQSA-N
XLogP6.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate
CID 88523460
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
CID 101124924
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate (CID 102166829) is 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)C(=C)C.
What is the InChIKey of 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is PFMBJPJYCNBYEH-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H47NO5/c1-6-7-8-15-18-25(34-28(32)24(4)5)19-16-13-11-9-10-12-14-17-20-26(30)29-21-22-33-27(31)23(2)3/h13,16,25H,2,4,6-12,14-15,17-22H2,1,3,5H3,(H,29,30)/b16-13+.
What are the key properties of 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 477.69 g/mol, XLogP of 6.36, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102166829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).