heptyl 4-amino-5-oxohexanoate

C13H25NO3 — CID 145221030

IUPACheptyl 4-amino-5-oxohexanoate
SMILESCCCCCCCOC(=O)CCC(N)C(C)=O
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-10-17-13(16)9-8-12(14)11(2)15/h12H,3-10,14H2,1-2H3
InChIKeyFYMAHZUJFNJTIH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.20
Rot. Bonds10

About heptyl 4-amino-5-oxohexanoate

heptyl 4-amino-5-oxohexanoate (PubChem CID 145221030) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is heptyl 4-amino-5-oxohexanoate.

Molecular Properties

Compound Nameheptyl 4-amino-5-oxohexanoate
PubChem CID145221030
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameheptyl 4-amino-5-oxohexanoate
SMILESCCCCCCCOC(=O)CCC(N)C(C)=O
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-10-17-13(16)9-8-12(14)11(2)15/h12H,3-10,14H2,1-2H3
InChIKeyFYMAHZUJFNJTIH-UHFFFAOYSA-N
XLogP2.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptyl 4-amino-5-oxohexanoate 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

(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate
CID 174758136
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106

Frequently Asked Questions

What is the IUPAC name of heptyl 4-amino-5-oxohexanoate?
The IUPAC name of heptyl 4-amino-5-oxohexanoate (CID 145221030) is heptyl 4-amino-5-oxohexanoate.
What is the SMILES notation for heptyl 4-amino-5-oxohexanoate?
The canonical SMILES for heptyl 4-amino-5-oxohexanoate is CCCCCCCOC(=O)CCC(N)C(C)=O.
What is the InChIKey of heptyl 4-amino-5-oxohexanoate?
The InChIKey is FYMAHZUJFNJTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-5-6-7-10-17-13(16)9-8-12(14)11(2)15/h12H,3-10,14H2,1-2H3.
What are the key properties of heptyl 4-amino-5-oxohexanoate?
heptyl 4-amino-5-oxohexanoate has a molecular weight of 243.35 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-amino-5-oxohexanoate is sourced from PubChem (CID 145221030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).