methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate

C9H13NO2 — CID 135175009

IUPACmethyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate
SMILES[H]/N=C(C)/C(C)=C\C(=C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-6(8(3)10)5-7(2)9(11)12-4/h5,10H,2H2,1,3-4H3/b6-5-,10-8+
InChIKeyJYHHUFBBRGYJBZ-UGXDAERVSA-N
MW167.21 g/mol
LogP1.70
Rot. Bonds3

About methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate

methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate (PubChem CID 135175009) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate
PubChem CID135175009
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate
SMILES[H]/N=C(C)/C(C)=C\C(=C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-6(8(3)10)5-7(2)9(11)12-4/h5,10H,2H2,1,3-4H3/b6-5-,10-8+
InChIKeyJYHHUFBBRGYJBZ-UGXDAERVSA-N
XLogP1.70
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate?
The IUPAC name of methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate (CID 135175009) is methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate.
What is the SMILES notation for methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate?
The canonical SMILES for methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate is [H]/N=C(C)/C(C)=C\C(=C)C(=O)OC.
What is the InChIKey of methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate?
The InChIKey is JYHHUFBBRGYJBZ-UGXDAERVSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(8(3)10)5-7(2)9(11)12-4/h5,10H,2H2,1,3-4H3/b6-5-,10-8+.
What are the key properties of methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate?
methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate is sourced from PubChem (CID 135175009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).