ethyl carbamate;(E)-2-methylbut-2-enoic acid

C8H15NO4 — CID 22492613

IUPACethyl carbamate;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CCOC(N)=O
InChIInChI=1S/C5H8O2.C3H7NO2/c1-3-4(2)5(6)7;1-2-6-3(4)5/h3H,1-2H3,(H,6,7);2H2,1H3,(H2,4,5)/b4-3+;
InChIKeyIRAFEXSDPKHXMX-BJILWQEISA-N
MW189.21 g/mol
LogP1.14
Rot. Bonds2

About ethyl carbamate;(E)-2-methylbut-2-enoic acid

ethyl carbamate;(E)-2-methylbut-2-enoic acid (PubChem CID 22492613) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl carbamate;(E)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Nameethyl carbamate;(E)-2-methylbut-2-enoic acid
PubChem CID22492613
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethyl carbamate;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CCOC(N)=O
InChIInChI=1S/C5H8O2.C3H7NO2/c1-3-4(2)5(6)7;1-2-6-3(4)5/h3H,1-2H3,(H,6,7);2H2,1H3,(H2,4,5)/b4-3+;
InChIKeyIRAFEXSDPKHXMX-BJILWQEISA-N
XLogP1.14
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;(E)-2-methylbut-2-enoic acid?
The IUPAC name of ethyl carbamate;(E)-2-methylbut-2-enoic acid (CID 22492613) is ethyl carbamate;(E)-2-methylbut-2-enoic acid.
What is the SMILES notation for ethyl carbamate;(E)-2-methylbut-2-enoic acid?
The canonical SMILES for ethyl carbamate;(E)-2-methylbut-2-enoic acid is C/C=C(\C)C(=O)O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;(E)-2-methylbut-2-enoic acid?
The InChIKey is IRAFEXSDPKHXMX-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.C3H7NO2/c1-3-4(2)5(6)7;1-2-6-3(4)5/h3H,1-2H3,(H,6,7);2H2,1H3,(H2,4,5)/b4-3+;.
What are the key properties of ethyl carbamate;(E)-2-methylbut-2-enoic acid?
ethyl carbamate;(E)-2-methylbut-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;(E)-2-methylbut-2-enoic acid is sourced from PubChem (CID 22492613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).