3-amino-4,5-dimethylhepta-2,6-dienoic acid

C9H15NO2 — CID 73150467

IUPAC3-amino-4,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)C(C)C(N)=CC(=O)O
InChIInChI=1S/C9H15NO2/c1-4-6(2)7(3)8(10)5-9(11)12/h4-7H,1,10H2,2-3H3,(H,11,12)
InChIKeyTYUAVPIOJDEFKR-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.37
Rot. Bonds4

About 3-amino-4,5-dimethylhepta-2,6-dienoic acid

3-amino-4,5-dimethylhepta-2,6-dienoic acid (PubChem CID 73150467) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-amino-4,5-dimethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name3-amino-4,5-dimethylhepta-2,6-dienoic acid
PubChem CID73150467
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-amino-4,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)C(C)C(N)=CC(=O)O
InChIInChI=1S/C9H15NO2/c1-4-6(2)7(3)8(10)5-9(11)12/h4-7H,1,10H2,2-3H3,(H,11,12)
InChIKeyTYUAVPIOJDEFKR-UHFFFAOYSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dimethylhepta-2,6-dienoic acid?
The IUPAC name of 3-amino-4,5-dimethylhepta-2,6-dienoic acid (CID 73150467) is 3-amino-4,5-dimethylhepta-2,6-dienoic acid.
What is the SMILES notation for 3-amino-4,5-dimethylhepta-2,6-dienoic acid?
The canonical SMILES for 3-amino-4,5-dimethylhepta-2,6-dienoic acid is C=CC(C)C(C)C(N)=CC(=O)O.
What is the InChIKey of 3-amino-4,5-dimethylhepta-2,6-dienoic acid?
The InChIKey is TYUAVPIOJDEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6(2)7(3)8(10)5-9(11)12/h4-7H,1,10H2,2-3H3,(H,11,12).
What are the key properties of 3-amino-4,5-dimethylhepta-2,6-dienoic acid?
3-amino-4,5-dimethylhepta-2,6-dienoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dimethylhepta-2,6-dienoic acid is sourced from PubChem (CID 73150467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).