hexyl 2-aminobut-2-enoate

C10H19NO2 — CID 141223654

IUPAChexyl 2-aminobut-2-enoate
SMILESCC=C(N)C(=O)OCCCCCC
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h4H,3,5-8,11H2,1-2H3
InChIKeyHDRUMSSNQXJKDD-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.97
Rot. Bonds6

About hexyl 2-aminobut-2-enoate

hexyl 2-aminobut-2-enoate (PubChem CID 141223654) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is hexyl 2-aminobut-2-enoate.

Molecular Properties

Compound Namehexyl 2-aminobut-2-enoate
PubChem CID141223654
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namehexyl 2-aminobut-2-enoate
SMILESCC=C(N)C(=O)OCCCCCC
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h4H,3,5-8,11H2,1-2H3
InChIKeyHDRUMSSNQXJKDD-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 2-aminobut-2-enoate 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

dodecyl 2-aminobut-2-enoate
CID 154120313
ditridecyl oxalate
CID 18377796
octadecyl 2-hydroxybut-2-enoate
CID 141498457
decyl (E)-2-ethylbut-2-enoate
CID 164546681
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dipentyl 2-ethylidenepropanedioate
CID 151511130
heptyl 2-ethylidenepentanoate
CID 175046581
octadecyl 2-ethylideneicosanoate
CID 174753193
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
octacosyl carbamate
CID 160925840
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144

Frequently Asked Questions

What is the IUPAC name of hexyl 2-aminobut-2-enoate?
The IUPAC name of hexyl 2-aminobut-2-enoate (CID 141223654) is hexyl 2-aminobut-2-enoate.
What is the SMILES notation for hexyl 2-aminobut-2-enoate?
The canonical SMILES for hexyl 2-aminobut-2-enoate is CC=C(N)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-aminobut-2-enoate?
The InChIKey is HDRUMSSNQXJKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h4H,3,5-8,11H2,1-2H3.
What are the key properties of hexyl 2-aminobut-2-enoate?
hexyl 2-aminobut-2-enoate has a molecular weight of 185.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-aminobut-2-enoate is sourced from PubChem (CID 141223654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).