(5-amino-4-methyl-5-oxopent-3-enyl) butanoate

C10H17NO3 — CID 135363249

IUPAC(5-amino-4-methyl-5-oxopent-3-enyl) butanoate
SMILESCCCC(=O)OCCC=C(C)C(N)=O
InChIInChI=1S/C10H17NO3/c1-3-5-9(12)14-7-4-6-8(2)10(11)13/h6H,3-5,7H2,1-2H3,(H2,11,13)
InChIKeyDUKHIZGKEUSNTG-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.15
Rot. Bonds6

About (5-amino-4-methyl-5-oxopent-3-enyl) butanoate

(5-amino-4-methyl-5-oxopent-3-enyl) butanoate (PubChem CID 135363249) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (5-amino-4-methyl-5-oxopent-3-enyl) butanoate.

Molecular Properties

Compound Name(5-amino-4-methyl-5-oxopent-3-enyl) butanoate
PubChem CID135363249
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(5-amino-4-methyl-5-oxopent-3-enyl) butanoate
SMILESCCCC(=O)OCCC=C(C)C(N)=O
InChIInChI=1S/C10H17NO3/c1-3-5-9(12)14-7-4-6-8(2)10(11)13/h6H,3-5,7H2,1-2H3,(H2,11,13)
InChIKeyDUKHIZGKEUSNTG-UHFFFAOYSA-N
XLogP1.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.15
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'}

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Related Compounds

2-methylhex-2-enamide;hydrochloride
CID 141109029
(E)-5-(2-ethoxyethoxy)-2-methylpent-2-enamide
CID 87862268
2-butanoyloxyethyl butanoate;methane
CID 161018761
2-methylhept-2-enamide;hydrate
CID 172812574
2-methylhex-2-enamide;propan-1-amine
CID 174435970
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
(E)-2-methylhexadec-2-enamide
CID 87240184
methane;propyl butanoate
CID 157187060
5-butanoyloxypent-2-enoic acid
CID 162252615
6-hydroxy-2-methylnon-2-enamide
CID 141320588
propyl 5-bromohex-4-enoate
CID 174789322

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-methyl-5-oxopent-3-enyl) butanoate?
The IUPAC name of (5-amino-4-methyl-5-oxopent-3-enyl) butanoate (CID 135363249) is (5-amino-4-methyl-5-oxopent-3-enyl) butanoate.
What is the SMILES notation for (5-amino-4-methyl-5-oxopent-3-enyl) butanoate?
The canonical SMILES for (5-amino-4-methyl-5-oxopent-3-enyl) butanoate is CCCC(=O)OCCC=C(C)C(N)=O.
What is the InChIKey of (5-amino-4-methyl-5-oxopent-3-enyl) butanoate?
The InChIKey is DUKHIZGKEUSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-9(12)14-7-4-6-8(2)10(11)13/h6H,3-5,7H2,1-2H3,(H2,11,13).
What are the key properties of (5-amino-4-methyl-5-oxopent-3-enyl) butanoate?
(5-amino-4-methyl-5-oxopent-3-enyl) butanoate has a molecular weight of 199.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-methyl-5-oxopent-3-enyl) butanoate is sourced from PubChem (CID 135363249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).