ethyl 4-hydroxyimino-2-methylpent-2-enoate

C8H13NO3 — CID 174924477

IUPACethyl 4-hydroxyimino-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=CC(C)=NO
InChIInChI=1S/C8H13NO3/c1-4-12-8(10)6(2)5-7(3)9-11/h5,11H,4H2,1-3H3
InChIKeyBRBRXKLGMHWSGC-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.35
Rot. Bonds3

About ethyl 4-hydroxyimino-2-methylpent-2-enoate

ethyl 4-hydroxyimino-2-methylpent-2-enoate (PubChem CID 174924477) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 4-hydroxyimino-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxyimino-2-methylpent-2-enoate
PubChem CID174924477
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 4-hydroxyimino-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=CC(C)=NO
InChIInChI=1S/C8H13NO3/c1-4-12-8(10)6(2)5-7(3)9-11/h5,11H,4H2,1-3H3
InChIKeyBRBRXKLGMHWSGC-UHFFFAOYSA-N
XLogP1.35
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 ethyl 4-hydroxyimino-2-methylpent-2-enoate?
The IUPAC name of ethyl 4-hydroxyimino-2-methylpent-2-enoate (CID 174924477) is ethyl 4-hydroxyimino-2-methylpent-2-enoate.
What is the SMILES notation for ethyl 4-hydroxyimino-2-methylpent-2-enoate?
The canonical SMILES for ethyl 4-hydroxyimino-2-methylpent-2-enoate is CCOC(=O)C(C)=CC(C)=NO.
What is the InChIKey of ethyl 4-hydroxyimino-2-methylpent-2-enoate?
The InChIKey is BRBRXKLGMHWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(10)6(2)5-7(3)9-11/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 4-hydroxyimino-2-methylpent-2-enoate?
ethyl 4-hydroxyimino-2-methylpent-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxyimino-2-methylpent-2-enoate is sourced from PubChem (CID 174924477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).