2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate

C22H39NO6 — CID 88983577

IUPAC2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)OCCC
InChIInChI=1S/C22H39NO6/c1-7-14-27-18(5)19(24)12-10-9-11-15-29-22(6,8-2)21(26)23-13-16-28-20(25)17(3)4/h18H,3,7-16H2,1-2,4-6H3,(H,23,26)
InChIKeyFDBCIXGUYQXFON-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.35
Rot. Bonds17

About 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 88983577) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID88983577
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)OCCC
InChIInChI=1S/C22H39NO6/c1-7-14-27-18(5)19(24)12-10-9-11-15-29-22(6,8-2)21(26)23-13-16-28-20(25)17(3)4/h18H,3,7-16H2,1-2,4-6H3,(H,23,26)
InChIKeyFDBCIXGUYQXFON-UHFFFAOYSA-N
XLogP3.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate (CID 88983577) is 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)OCCC.
What is the InChIKey of 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is FDBCIXGUYQXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO6/c1-7-14-27-18(5)19(24)12-10-9-11-15-29-22(6,8-2)21(26)23-13-16-28-20(25)17(3)4/h18H,3,7-16H2,1-2,4-6H3,(H,23,26).
What are the key properties of 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 413.56 g/mol, XLogP of 3.35, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(6-oxo-7-propoxyoctoxy)butanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88983577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).