4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid

C12H19NO3 — CID 76931808

IUPAC4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid
SMILESCC=CC=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-5-6-7-10(14)13-12(2,3)9-8-11(15)16/h4-7H,8-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQLDGCWYJDAYRKQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds6

About 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid

4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid (PubChem CID 76931808) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid
PubChem CID76931808
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid
SMILESCC=CC=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-5-6-7-10(14)13-12(2,3)9-8-11(15)16/h4-7H,8-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQLDGCWYJDAYRKQ-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(hexa-2,4-dienoylamino)-4-methylpentanoic 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

4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
2-Ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 129181177
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid
CID 43163025
2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
CID 43618661
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoic acid
CID 43618668
4-Methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
CID 62041313
4-methyl-4-[[(Z)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 62043710
4-(But-3-enoylamino)-4-methylpentanoic acid
CID 62679086
2-(But-2-enoylamino)-2-methylpentanoic acid
CID 74882219
4-Methyl-4-(2-methylpent-2-enoylamino)pentanoic acid
CID 76931873

Frequently Asked Questions

What is the IUPAC name of 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid (CID 76931808) is 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid is CC=CC=CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid?
The InChIKey is QLDGCWYJDAYRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-6-7-10(14)13-12(2,3)9-8-11(15)16/h4-7H,8-9H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid?
4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexa-2,4-dienoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 76931808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).