ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate

C9H17NO3 — CID 167080867

IUPACethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate
SMILESCCOC(=O)C/C(C)=C/NCCO
InChIInChI=1S/C9H17NO3/c1-3-13-9(12)6-8(2)7-10-4-5-11/h7,10-11H,3-6H2,1-2H3/b8-7+
InChIKeyIFCFDJHTXPODQV-BQYQJAHWSA-N
MW187.24 g/mol
LogP0.43
Rot. Bonds6

About ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate

ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate (PubChem CID 167080867) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate
PubChem CID167080867
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate
SMILESCCOC(=O)C/C(C)=C/NCCO
InChIInChI=1S/C9H17NO3/c1-3-13-9(12)6-8(2)7-10-4-5-11/h7,10-11H,3-6H2,1-2H3/b8-7+
InChIKeyIFCFDJHTXPODQV-BQYQJAHWSA-N
XLogP0.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-3-methylbut-3-enoate
CID 174775720
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Tris(ethylacetoacetato)aluminium
CID 6333145
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
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ethyl 3-oxobutanoate;λ2-stannane
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate?
The IUPAC name of ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate (CID 167080867) is ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate?
The canonical SMILES for ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate is CCOC(=O)C/C(C)=C/NCCO.
What is the InChIKey of ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate?
The InChIKey is IFCFDJHTXPODQV-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-13-9(12)6-8(2)7-10-4-5-11/h7,10-11H,3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate?
ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate is sourced from PubChem (CID 167080867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).