ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate

C9H15NO3 — CID 135991316

IUPACethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(/O)CC
InChIInChI=1S/C9H15NO3/c1-4-7(11)8(6(3)10)9(12)13-5-2/h10-11H,4-5H2,1-3H3/b8-7-,10-6+
InChIKeyJVOJWGDQOUFAFD-SDHBEMGISA-N
MW185.22 g/mol
LogP1.81
Rot. Bonds4

About ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate

ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate (PubChem CID 135991316) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate
PubChem CID135991316
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(/O)CC
InChIInChI=1S/C9H15NO3/c1-4-7(11)8(6(3)10)9(12)13-5-2/h10-11H,4-5H2,1-3H3/b8-7-,10-6+
InChIKeyJVOJWGDQOUFAFD-SDHBEMGISA-N
XLogP1.81
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-acetyl-3-amino-4,4,4-trifluorobut-2-enoate
CID 135400355
Ethyl 2-acetyl-3-amino-4,4,4-trifluoro-2-butenoate
CID 135462738
Ethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135991315
Methyl 2-acetyl-3-amino-4,4,4-trifluoro-2-butenoate
CID 136380426
Ethyl 3-amino-2-propionyl-4,4,4-trifluorocrotonate
CID 136393650
Ethyl 2-butyryl-3-amino-4,4,4-trifluoro-2-butenoate
CID 136393651
(3E)-3-(1-aminoethylidene)oxolane-2,4-dione
CID 135408805
3-(1-Aminoethylidene)-5-methyloxolane-2,4-dione
CID 135726290
4-Ethyl 1-methyl 2-acetyl-3-aminobut-2-enedioate
CID 135403253
ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135925535
ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 137234062
methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
CID 139065627

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate?
The IUPAC name of ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate (CID 135991316) is ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate is [H]/N=C(C)/C(C(=O)OCC)=C(/O)CC.
What is the InChIKey of ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate?
The InChIKey is JVOJWGDQOUFAFD-SDHBEMGISA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(11)8(6(3)10)9(12)13-5-2/h10-11H,4-5H2,1-3H3/b8-7-,10-6+.
What are the key properties of ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate?
ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethanimidoyl-3-hydroxypent-2-enoate is sourced from PubChem (CID 135991316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).