4-oxopent-2-en-2-yl N,N-dimethylcarbamate

C8H13NO3 — CID 57243563

IUPAC4-oxopent-2-en-2-yl N,N-dimethylcarbamate
SMILESCC(=O)C=C(C)OC(=O)N(C)C
InChIInChI=1S/C8H13NO3/c1-6(10)5-7(2)12-8(11)9(3)4/h5H,1-4H3
InChIKeyVPPQGDIGXZHOOA-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.18
Rot. Bonds2

About 4-oxopent-2-en-2-yl N,N-dimethylcarbamate

4-oxopent-2-en-2-yl N,N-dimethylcarbamate (PubChem CID 57243563) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-oxopent-2-en-2-yl N,N-dimethylcarbamate.

Molecular Properties

Compound Name4-oxopent-2-en-2-yl N,N-dimethylcarbamate
PubChem CID57243563
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-oxopent-2-en-2-yl N,N-dimethylcarbamate
SMILESCC(=O)C=C(C)OC(=O)N(C)C
InChIInChI=1S/C8H13NO3/c1-6(10)5-7(2)12-8(11)9(3)4/h5H,1-4H3
InChIKeyVPPQGDIGXZHOOA-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxopent-2-en-2-yl N,N-dimethylcarbamate?
The IUPAC name of 4-oxopent-2-en-2-yl N,N-dimethylcarbamate (CID 57243563) is 4-oxopent-2-en-2-yl N,N-dimethylcarbamate.
What is the SMILES notation for 4-oxopent-2-en-2-yl N,N-dimethylcarbamate?
The canonical SMILES for 4-oxopent-2-en-2-yl N,N-dimethylcarbamate is CC(=O)C=C(C)OC(=O)N(C)C.
What is the InChIKey of 4-oxopent-2-en-2-yl N,N-dimethylcarbamate?
The InChIKey is VPPQGDIGXZHOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)5-7(2)12-8(11)9(3)4/h5H,1-4H3.
What are the key properties of 4-oxopent-2-en-2-yl N,N-dimethylcarbamate?
4-oxopent-2-en-2-yl N,N-dimethylcarbamate has a molecular weight of 171.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopent-2-en-2-yl N,N-dimethylcarbamate is sourced from PubChem (CID 57243563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).