ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate

C12H23NO4 — CID 175544898

IUPACethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)NCC(O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-10(14)7-8-12(3,4)13-9-11(15)17-6-2/h7-8,11,13,15H,5-6,9H2,1-4H3
InChIKeyJSCQAVXTZREVNQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.83
Rot. Bonds8

About ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate

ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate (PubChem CID 175544898) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate
PubChem CID175544898
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)NCC(O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-10(14)7-8-12(3,4)13-9-11(15)17-6-2/h7-8,11,13,15H,5-6,9H2,1-4H3
InChIKeyJSCQAVXTZREVNQ-UHFFFAOYSA-N
XLogP0.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
CID 102461537
1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
CID 150517152
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
2-bromopropane;diethyl but-2-enedioate
CID 158645585
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl 4-hydroxyhex-2-enoate
CID 568162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate?
The IUPAC name of ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate (CID 175544898) is ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate.
What is the SMILES notation for ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate?
The canonical SMILES for ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate is CCOC(=O)C=CC(C)(C)NCC(O)OCC.
What is the InChIKey of ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate?
The InChIKey is JSCQAVXTZREVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-16-10(14)7-8-12(3,4)13-9-11(15)17-6-2/h7-8,11,13,15H,5-6,9H2,1-4H3.
What are the key properties of ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate?
ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate is sourced from PubChem (CID 175544898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).