ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate

C10H17NO3 — CID 135010737

IUPACethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate
SMILESCCOC(=O)C(=C\C(C)C)/C(C)=N/O
InChIInChI=1S/C10H17NO3/c1-5-14-10(12)9(6-7(2)3)8(4)11-13/h6-7,13H,5H2,1-4H3/b9-6-,11-8+
InChIKeyZSCDHYBDZQMZAZ-DJAXYUIYSA-N
MW199.25 g/mol
LogP1.98
Rot. Bonds4

About ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate

ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate (PubChem CID 135010737) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate
PubChem CID135010737
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate
SMILESCCOC(=O)C(=C\C(C)C)/C(C)=N/O
InChIInChI=1S/C10H17NO3/c1-5-14-10(12)9(6-7(2)3)8(4)11-13/h6-7,13H,5H2,1-4H3/b9-6-,11-8+
InChIKeyZSCDHYBDZQMZAZ-DJAXYUIYSA-N
XLogP1.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.98
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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Related Compounds

4-(2-Ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
CID 67870181
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
CID 123814699
Diethyl 2-ethanimidoylpent-2-enedioate
CID 124000313
ethyl (E)-2-(C-ethenyl-N-methylcarbonimidoyl)pent-2-enoate
CID 144855661
Ethyl 4-hydroxyimino-2-methylpent-2-enoate
CID 174924477
methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate
CID 175930640
methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate
CID 175930649
dimethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]but-2-enedioate
CID 13637609
ethyl (E,4E)-4-hydroxyimino-3-methylpent-2-enoate
CID 15259058
methyl (2Z,3E)-2-(cyanomethylidene)-3-hydroxyiminobutanoate
CID 21596692
Methyl 2-ethyl-4-(propan-2-ylideneamino)oxybut-2-enoate
CID 104082099

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate (CID 135010737) is ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate is CCOC(=O)C(=C\C(C)C)/C(C)=N/O.
What is the InChIKey of ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate?
The InChIKey is ZSCDHYBDZQMZAZ-DJAXYUIYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-14-10(12)9(6-7(2)3)8(4)11-13/h6-7,13H,5H2,1-4H3/b9-6-,11-8+.
What are the key properties of ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate?
ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate is sourced from PubChem (CID 135010737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).