methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate

C8H13NO3 — CID 139065627

IUPACmethyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
SMILES[H]/N=C(CC)/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C8H13NO3/c1-4-6(9)7(5(2)10)8(11)12-3/h9-10H,4H2,1-3H3/b7-5+,9-6+
InChIKeyGFKDHHONWJCIQO-PDTNFJSOSA-N
MW171.20 g/mol
LogP1.42
Rot. Bonds3

About methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate

methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate (PubChem CID 139065627) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
PubChem CID139065627
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
SMILES[H]/N=C(CC)/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C8H13NO3/c1-4-6(9)7(5(2)10)8(11)12-3/h9-10H,4H2,1-3H3/b7-5+,9-6+
InChIKeyGFKDHHONWJCIQO-PDTNFJSOSA-N
XLogP1.42
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.42
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 2-acetyl-3-amino-4,4,5,5,5-pentafluoro-2-pentenoate
CID 136398822
ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135925535
methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate
CID 135889697
methyl (Z)-2-acetyl-3-amino-4,4,5,5,5-pentafluoropent-2-enoate
CID 136185855
ethyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate
CID 136440438
ethyl (E)-2-acetyl-3-aminobut-2-enoate
CID 135459427
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
5-Imino-3-methoxy-2-methylhept-2-enoic acid
CID 123616393
methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate
CID 123698421
(Z)-3-methyl-2-propanimidoylpent-2-enoic acid
CID 124017177
Methyl 2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135420610
Ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135482579

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate?
The IUPAC name of methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate (CID 139065627) is methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate.
What is the SMILES notation for methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate?
The canonical SMILES for methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate is [H]/N=C(CC)/C(C(=O)OC)=C(/C)O.
What is the InChIKey of methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate?
The InChIKey is GFKDHHONWJCIQO-PDTNFJSOSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(9)7(5(2)10)8(11)12-3/h9-10H,4H2,1-3H3/b7-5+,9-6+.
What are the key properties of methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate?
methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate has a molecular weight of 171.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate is sourced from PubChem (CID 139065627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).