heptyl 5-amino-4-oxopentanoate

C12H23NO3 — CID 10376528

IUPACheptyl 5-amino-4-oxopentanoate
SMILESCCCCCCCOC(=O)CCC(=O)CN
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-9-16-12(15)8-7-11(14)10-13/h2-10,13H2,1H3
InChIKeyAPAZHFNMSZDPOQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.81
Rot. Bonds10

About heptyl 5-amino-4-oxopentanoate

heptyl 5-amino-4-oxopentanoate (PubChem CID 10376528) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is heptyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Nameheptyl 5-amino-4-oxopentanoate
PubChem CID10376528
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameheptyl 5-amino-4-oxopentanoate
SMILESCCCCCCCOC(=O)CCC(=O)CN
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-9-16-12(15)8-7-11(14)10-13/h2-10,13H2,1H3
InChIKeyAPAZHFNMSZDPOQ-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 5-amino-4-oxopentanoate?
The IUPAC name of heptyl 5-amino-4-oxopentanoate (CID 10376528) is heptyl 5-amino-4-oxopentanoate.
What is the SMILES notation for heptyl 5-amino-4-oxopentanoate?
The canonical SMILES for heptyl 5-amino-4-oxopentanoate is CCCCCCCOC(=O)CCC(=O)CN.
What is the InChIKey of heptyl 5-amino-4-oxopentanoate?
The InChIKey is APAZHFNMSZDPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-9-16-12(15)8-7-11(14)10-13/h2-10,13H2,1H3.
What are the key properties of heptyl 5-amino-4-oxopentanoate?
heptyl 5-amino-4-oxopentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 10376528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).