2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid

C11H17NO2 — CID 123269295

IUPAC2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
SMILESC=C(C=C(C)C(=O)O)/C(C)=N/C(C)C
InChIInChI=1S/C11H17NO2/c1-7(2)12-10(5)8(3)6-9(4)11(13)14/h6-7H,3H2,1-2,4-5H3,(H,13,14)/b9-6?,12-10+
InChIKeyUMDTUONHXTVDSP-GEKSPHCTSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds4

About 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid

2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid (PubChem CID 123269295) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
PubChem CID123269295
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
SMILESC=C(C=C(C)C(=O)O)/C(C)=N/C(C)C
InChIInChI=1S/C11H17NO2/c1-7(2)12-10(5)8(3)6-9(4)11(13)14/h6-7H,3H2,1-2,4-5H3,(H,13,14)/b9-6?,12-10+
InChIKeyUMDTUONHXTVDSP-GEKSPHCTSA-N
XLogP2.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid?
The IUPAC name of 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid (CID 123269295) is 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid.
What is the SMILES notation for 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid?
The canonical SMILES for 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid is C=C(C=C(C)C(=O)O)/C(C)=N/C(C)C.
What is the InChIKey of 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid?
The InChIKey is UMDTUONHXTVDSP-GEKSPHCTSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(2)12-10(5)8(3)6-9(4)11(13)14/h6-7H,3H2,1-2,4-5H3,(H,13,14)/b9-6?,12-10+.
What are the key properties of 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid?
2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid is sourced from PubChem (CID 123269295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).