3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one

C11H17NO3 — CID 10774856

IUPAC3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one
SMILESC=CCCCC1(/C(C)=N/O)CCOC1=O
InChIInChI=1S/C11H17NO3/c1-3-4-5-6-11(9(2)12-14)7-8-15-10(11)13/h3,14H,1,4-8H2,2H3/b12-9+
InChIKeyDFOURDSWMCKNJW-FMIVXFBMSA-N
MW211.26 g/mol
LogP2.13
Rot. Bonds5

About 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one

3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one (PubChem CID 10774856) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one
PubChem CID10774856
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one
SMILESC=CCCCC1(/C(C)=N/O)CCOC1=O
InChIInChI=1S/C11H17NO3/c1-3-4-5-6-11(9(2)12-14)7-8-15-10(11)13/h3,14H,1,4-8H2,2H3/b12-9+
InChIKeyDFOURDSWMCKNJW-FMIVXFBMSA-N
XLogP2.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one?
The IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one (CID 10774856) is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one?
The canonical SMILES for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one is C=CCCCC1(/C(C)=N/O)CCOC1=O.
What is the InChIKey of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one?
The InChIKey is DFOURDSWMCKNJW-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-5-6-11(9(2)12-14)7-8-15-10(11)13/h3,14H,1,4-8H2,2H3/b12-9+.
What are the key properties of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one?
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one has a molecular weight of 211.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one is sourced from PubChem (CID 10774856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).