[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate

C17H27NO5 — CID 59637752

IUPAC[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate
SMILESC=COCCCCOCC(CNC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C17H27NO5/c1-6-21-9-7-8-10-22-12-15(23-17(20)14(4)5)11-18-16(19)13(2)3/h6,15H,1-2,4,7-12H2,3,5H3,(H,18,19)
InChIKeyHAXSBNNXYKJIET-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.12
Rot. Bonds13

About [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate

[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 59637752) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate
PubChem CID59637752
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate
SMILESC=COCCCCOCC(CNC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C17H27NO5/c1-6-21-9-7-8-10-22-12-15(23-17(20)14(4)5)11-18-16(19)13(2)3/h6,15H,1-2,4,7-12H2,3,5H3,(H,18,19)
InChIKeyHAXSBNNXYKJIET-UHFFFAOYSA-N
XLogP2.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(ethenoxy)butane;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 18006649
2-methyl-N-(2-pentoxybutyl)prop-2-enamide
CID 102118149
2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
[1-propoxy-3-[3-tris(trimethylsilyloxy)silylpropoxy]propan-2-yl] 2-methylprop-2-enoate
CID 21037504
2-ethenoxyethyl 2-methylprop-2-enoate
CID 15105
[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate
CID 89274817
[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl] 2-methylprop-2-enoate
CID 140891427
[1-[3-[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
CID 102146077
[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate
CID 164835881
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate (CID 59637752) is [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate is C=COCCCCOCC(CNC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is HAXSBNNXYKJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-21-9-7-8-10-22-12-15(23-17(20)14(4)5)11-18-16(19)13(2)3/h6,15H,1-2,4,7-12H2,3,5H3,(H,18,19).
What are the key properties of [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate?
[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 325.41 g/mol, XLogP of 2.12, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59637752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).