[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate

C20H35NO3 — CID 102137892

IUPAC[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NCCCCC
InChIInChI=1S/C20H35NO3/c1-4-7-9-10-11-12-13-14-16-18(24-19(22)6-3)20(23)21-17-15-8-5-2/h4,6,18H,1,3,5,7-17H2,2H3,(H,21,23)
InChIKeySMJXZSMLNYIEFO-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.70
Rot. Bonds16

About [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate

[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate (PubChem CID 102137892) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate
PubChem CID102137892
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NCCCCC
InChIInChI=1S/C20H35NO3/c1-4-7-9-10-11-12-13-14-16-18(24-19(22)6-3)20(23)21-17-15-8-5-2/h4,6,18H,1,3,5,7-17H2,2H3,(H,21,23)
InChIKeySMJXZSMLNYIEFO-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

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CID 53917539
[7-(7-Methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate
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2-(Undec-10-enoylamino)ethyl prop-2-enoate
CID 58913214
2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide
CID 87274063
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CID 88468256
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CID 88832194
[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate
CID 88888146
2-[[2-Methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate
CID 88983577
[1-(Ethylamino)-1-oxohexan-2-yl] prop-2-enoate
CID 91026997
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate?
The IUPAC name of [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate (CID 102137892) is [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate?
The canonical SMILES for [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate is C=CCCCCCCCCC(OC(=O)C=C)C(=O)NCCCCC.
What is the InChIKey of [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate?
The InChIKey is SMJXZSMLNYIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-4-7-9-10-11-12-13-14-16-18(24-19(22)6-3)20(23)21-17-15-8-5-2/h4,6,18H,1,3,5,7-17H2,2H3,(H,21,23).
What are the key properties of [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate?
[1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate has a molecular weight of 337.50 g/mol, XLogP of 4.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate is sourced from PubChem (CID 102137892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).