ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid

C11H21NO2 — CID 144975748

IUPACethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
SMILESC/C(=C\C(C)=N\C(C)C)C(=O)O.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-6(2)10-8(4)5-7(3)9(11)12;1-2/h5-6H,1-4H3,(H,11,12);1-2H3/b7-5+,10-8+;
InChIKeyMCOFAKDHLQBQMI-IHTDSXAPSA-N
MW199.29 g/mol
LogP2.91
Rot. Bonds3

About ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid

ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid (PubChem CID 144975748) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
PubChem CID144975748
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
SMILESC/C(=C\C(C)=N\C(C)C)C(=O)O.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-6(2)10-8(4)5-7(3)9(11)12;1-2/h5-6H,1-4H3,(H,11,12);1-2H3/b7-5+,10-8+;
InChIKeyMCOFAKDHLQBQMI-IHTDSXAPSA-N
XLogP2.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The IUPAC name of ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid (CID 144975748) is ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid.
What is the SMILES notation for ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The canonical SMILES for ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid is C/C(=C\C(C)=N\C(C)C)C(=O)O.CC.
What is the InChIKey of ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The InChIKey is MCOFAKDHLQBQMI-IHTDSXAPSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-6(2)10-8(4)5-7(3)9(11)12;1-2/h5-6H,1-4H3,(H,11,12);1-2H3/b7-5+,10-8+;.
What are the key properties of ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid is sourced from PubChem (CID 144975748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).