methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate

C11H17NO2 — CID 90908985

IUPACmethyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate
SMILESC=C(C(=O)OC)/C(=N/C)C(C)=CCC
InChIInChI=1S/C11H17NO2/c1-6-7-8(2)10(12-4)9(3)11(13)14-5/h7H,3,6H2,1-2,4-5H3/b8-7?,12-10+
InChIKeyHFVFXBBRIPFRLL-ASKXDLKRSA-N
MW195.26 g/mol
LogP2.14
Rot. Bonds4

About methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate

methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate (PubChem CID 90908985) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate
PubChem CID90908985
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate
SMILESC=C(C(=O)OC)/C(=N/C)C(C)=CCC
InChIInChI=1S/C11H17NO2/c1-6-7-8(2)10(12-4)9(3)11(13)14-5/h7H,3,6H2,1-2,4-5H3/b8-7?,12-10+
InChIKeyHFVFXBBRIPFRLL-ASKXDLKRSA-N
XLogP2.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 8-imino-7-methylcycloocta-1,6-diene-1-carboxylate
CID 91293262
methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate
CID 123265364
methyl (Z)-3-ethyl-2-methyliminohex-3-enoate
CID 144043136
Ethyl 2-methylidene-3-methyliminopentanoate
CID 166091468
methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
CID 166676392

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate?
The IUPAC name of methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate (CID 90908985) is methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate.
What is the SMILES notation for methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate?
The canonical SMILES for methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate is C=C(C(=O)OC)/C(=N/C)C(C)=CCC.
What is the InChIKey of methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate?
The InChIKey is HFVFXBBRIPFRLL-ASKXDLKRSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-7-8(2)10(12-4)9(3)11(13)14-5/h7H,3,6H2,1-2,4-5H3/b8-7?,12-10+.
What are the key properties of methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate?
methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate is sourced from PubChem (CID 90908985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).