methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate

C9H13NO3 — CID 177445289

IUPACmethyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
SMILES[H]/N=C(C(=C)C)/C(C(=O)OC)=C(\C)O
InChIInChI=1S/C9H13NO3/c1-5(2)8(10)7(6(3)11)9(12)13-4/h10-11H,1H2,2-4H3/b7-6-,10-8+
InChIKeyBJLRGVIMRONLEZ-VAAURPRASA-N
MW183.21 g/mol
LogP1.59
Rot. Bonds3

About methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate

methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate (PubChem CID 177445289) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
PubChem CID177445289
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
SMILES[H]/N=C(C(=C)C)/C(C(=O)OC)=C(\C)O
InChIInChI=1S/C9H13NO3/c1-5(2)8(10)7(6(3)11)9(12)13-4/h10-11H,1H2,2-4H3/b7-6-,10-8+
InChIKeyBJLRGVIMRONLEZ-VAAURPRASA-N
XLogP1.59
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.59
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

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CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
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CID 172746567

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate?
The IUPAC name of methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate (CID 177445289) is methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate.
What is the SMILES notation for methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate?
The canonical SMILES for methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate is [H]/N=C(C(=C)C)/C(C(=O)OC)=C(\C)O.
What is the InChIKey of methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate?
The InChIKey is BJLRGVIMRONLEZ-VAAURPRASA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(2)8(10)7(6(3)11)9(12)13-4/h10-11H,1H2,2-4H3/b7-6-,10-8+.
What are the key properties of methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate?
methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate is sourced from PubChem (CID 177445289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).