methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate

C10H15NO3 — CID 88948562

IUPACmethyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate
SMILESC=C/C(=C\C)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C10H15NO3/c1-5-8(6-2)9(7(3)12)11-10(13)14-4/h5-6,9H,1H2,2-4H3,(H,11,13)/b8-6+
InChIKeyKCIZHNXIQVMXSI-SOFGYWHQSA-N
MW197.23 g/mol
LogP1.43
Rot. Bonds4

About methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate

methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate (PubChem CID 88948562) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate
PubChem CID88948562
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate
SMILESC=C/C(=C\C)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C10H15NO3/c1-5-8(6-2)9(7(3)12)11-10(13)14-4/h5-6,9H,1H2,2-4H3,(H,11,13)/b8-6+
InChIKeyKCIZHNXIQVMXSI-SOFGYWHQSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate (CID 88948562) is methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate is C=C/C(=C\C)C(NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate?
The InChIKey is KCIZHNXIQVMXSI-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-8(6-2)9(7(3)12)11-10(13)14-4/h5-6,9H,1H2,2-4H3,(H,11,13)/b8-6+.
What are the key properties of methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate?
methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate has a molecular weight of 197.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-ethenyl-2-oxohex-4-en-3-yl]carbamate is sourced from PubChem (CID 88948562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).