methyl N-(4-methyl-3-oxopent-4-enyl)carbamate

C8H13NO3 — CID 58049547

IUPACmethyl N-(4-methyl-3-oxopent-4-enyl)carbamate
SMILESC=C(C)C(=O)CCNC(=O)OC
InChIInChI=1S/C8H13NO3/c1-6(2)7(10)4-5-9-8(11)12-3/h1,4-5H2,2-3H3,(H,9,11)
InChIKeySTRWPUUJMRWXEF-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.88
Rot. Bonds4

About methyl N-(4-methyl-3-oxopent-4-enyl)carbamate

methyl N-(4-methyl-3-oxopent-4-enyl)carbamate (PubChem CID 58049547) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl N-(4-methyl-3-oxopent-4-enyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-methyl-3-oxopent-4-enyl)carbamate
PubChem CID58049547
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl N-(4-methyl-3-oxopent-4-enyl)carbamate
SMILESC=C(C)C(=O)CCNC(=O)OC
InChIInChI=1S/C8H13NO3/c1-6(2)7(10)4-5-9-8(11)12-3/h1,4-5H2,2-3H3,(H,9,11)
InChIKeySTRWPUUJMRWXEF-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.88
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 methyl N-(4-methyl-3-oxopent-4-enyl)carbamate?
The IUPAC name of methyl N-(4-methyl-3-oxopent-4-enyl)carbamate (CID 58049547) is methyl N-(4-methyl-3-oxopent-4-enyl)carbamate.
What is the SMILES notation for methyl N-(4-methyl-3-oxopent-4-enyl)carbamate?
The canonical SMILES for methyl N-(4-methyl-3-oxopent-4-enyl)carbamate is C=C(C)C(=O)CCNC(=O)OC.
What is the InChIKey of methyl N-(4-methyl-3-oxopent-4-enyl)carbamate?
The InChIKey is STRWPUUJMRWXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(2)7(10)4-5-9-8(11)12-3/h1,4-5H2,2-3H3,(H,9,11).
What are the key properties of methyl N-(4-methyl-3-oxopent-4-enyl)carbamate?
methyl N-(4-methyl-3-oxopent-4-enyl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methyl-3-oxopent-4-enyl)carbamate is sourced from PubChem (CID 58049547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).