5-amino-5-methylocta-2,6-dienoic acid

C9H15NO2 — CID 90914622

IUPAC5-amino-5-methylocta-2,6-dienoic acid
SMILESCC=CC(C)(N)CC=CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-6-9(2,10)7-4-5-8(11)12/h3-6H,7,10H2,1-2H3,(H,11,12)
InChIKeyPFPWYRXFQYDRRO-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.31
Rot. Bonds4

About 5-amino-5-methylocta-2,6-dienoic acid

5-amino-5-methylocta-2,6-dienoic acid (PubChem CID 90914622) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-amino-5-methylocta-2,6-dienoic acid.

Molecular Properties

Compound Name5-amino-5-methylocta-2,6-dienoic acid
PubChem CID90914622
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-amino-5-methylocta-2,6-dienoic acid
SMILESCC=CC(C)(N)CC=CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-6-9(2,10)7-4-5-8(11)12/h3-6H,7,10H2,1-2H3,(H,11,12)
InChIKeyPFPWYRXFQYDRRO-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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'}

Analyze 5-amino-5-methylocta-2,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
(E)-4-amino-4-methylpent-2-enoic acid
CID 23441306
5-methyl-5-sulfinohex-2-enoic acid
CID 175138177
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
2-amino-2-methylpent-3-enoic acid
CID 85212787
(E)-but-2-enoic acid
CID 637090
hepta-2,5-dienedioic acid
CID 74058962
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
(E)-pent-2-enoic acid
CID 638122
(E,2S)-2-amino-2-ethylpent-3-enoic acid
CID 55284732
2-ethyl-2-methylhex-4-enoic acid
CID 123449987
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-methylocta-2,6-dienoic acid?
The IUPAC name of 5-amino-5-methylocta-2,6-dienoic acid (CID 90914622) is 5-amino-5-methylocta-2,6-dienoic acid.
What is the SMILES notation for 5-amino-5-methylocta-2,6-dienoic acid?
The canonical SMILES for 5-amino-5-methylocta-2,6-dienoic acid is CC=CC(C)(N)CC=CC(=O)O.
What is the InChIKey of 5-amino-5-methylocta-2,6-dienoic acid?
The InChIKey is PFPWYRXFQYDRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-6-9(2,10)7-4-5-8(11)12/h3-6H,7,10H2,1-2H3,(H,11,12).
What are the key properties of 5-amino-5-methylocta-2,6-dienoic acid?
5-amino-5-methylocta-2,6-dienoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methylocta-2,6-dienoic acid is sourced from PubChem (CID 90914622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).