(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate

C9H13NO3 — CID 87670919

IUPAC(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
SMILESC=CNC(=O)OC(C)C(=O)C(=C)C
InChIInChI=1S/C9H13NO3/c1-5-10-9(12)13-7(4)8(11)6(2)3/h5,7H,1-2H2,3-4H3,(H,10,12)
InChIKeyKHLGXAAJFLQLFR-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.39
Rot. Bonds4

About (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate

(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate (PubChem CID 87670919) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
PubChem CID87670919
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
SMILESC=CNC(=O)OC(C)C(=O)C(=C)C
InChIInChI=1S/C9H13NO3/c1-5-10-9(12)13-7(4)8(11)6(2)3/h5,7H,1-2H2,3-4H3,(H,10,12)
InChIKeyKHLGXAAJFLQLFR-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate?
The IUPAC name of (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate (CID 87670919) is (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate.
What is the SMILES notation for (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate?
The canonical SMILES for (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate is C=CNC(=O)OC(C)C(=O)C(=C)C.
What is the InChIKey of (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate?
The InChIKey is KHLGXAAJFLQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-10-9(12)13-7(4)8(11)6(2)3/h5,7H,1-2H2,3-4H3,(H,10,12).
What are the key properties of (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate?
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate has a molecular weight of 183.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate is sourced from PubChem (CID 87670919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).