4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid

C11H17NO2 — CID 90278644

IUPAC4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid
SMILESC/C=C\C(C)=C/C=N/CCCC(=O)O
InChIInChI=1S/C11H17NO2/c1-3-5-10(2)7-9-12-8-4-6-11(13)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,13,14)/b5-3-,10-7-,12-9+
InChIKeyKHLDGXGDXVZYLH-CZWVGNKWSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds6

About 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid

4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid (PubChem CID 90278644) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid
PubChem CID90278644
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid
SMILESC/C=C\C(C)=C/C=N/CCCC(=O)O
InChIInChI=1S/C11H17NO2/c1-3-5-10(2)7-9-12-8-4-6-11(13)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,13,14)/b5-3-,10-7-,12-9+
InChIKeyKHLDGXGDXVZYLH-CZWVGNKWSA-N
XLogP2.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid?
The IUPAC name of 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid (CID 90278644) is 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid.
What is the SMILES notation for 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid?
The canonical SMILES for 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid is C/C=C\C(C)=C/C=N/CCCC(=O)O.
What is the InChIKey of 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid?
The InChIKey is KHLDGXGDXVZYLH-CZWVGNKWSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-10(2)7-9-12-8-4-6-11(13)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,13,14)/b5-3-,10-7-,12-9+.
What are the key properties of 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid?
4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z,4Z)-3-methylhexa-2,4-dienylidene]amino]butanoic acid is sourced from PubChem (CID 90278644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).