(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid

C11H17NO2 — CID 126707726

IUPAC(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid
SMILESC/C=C(C)/C(C)=N/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-6-7(2)9(4)12-10(5)8(3)11(13)14/h6H,1-5H3,(H,13,14)/b7-6+,10-8+,12-9+
InChIKeyNQDXZNWOUXGJDN-WRGRCINPSA-N
MW195.26 g/mol
LogP2.79
Rot. Bonds3

About (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid

(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid (PubChem CID 126707726) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid
PubChem CID126707726
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid
SMILESC/C=C(C)/C(C)=N/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-6-7(2)9(4)12-10(5)8(3)11(13)14/h6H,1-5H3,(H,13,14)/b7-6+,10-8+,12-9+
InChIKeyNQDXZNWOUXGJDN-WRGRCINPSA-N
XLogP2.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.79
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 (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid (CID 126707726) is (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid is C/C=C(C)/C(C)=N/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid?
The InChIKey is NQDXZNWOUXGJDN-WRGRCINPSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-7(2)9(4)12-10(5)8(3)11(13)14/h6H,1-5H3,(H,13,14)/b7-6+,10-8+,12-9+.
What are the key properties of (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid?
(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid is sourced from PubChem (CID 126707726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).