5-aminohexyl 2-oxopropanoate

C9H17NO3 — CID 126636820

IUPAC5-aminohexyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCC(C)N
InChIInChI=1S/C9H17NO3/c1-7(10)5-3-4-6-13-9(12)8(2)11/h7H,3-6,10H2,1-2H3
InChIKeyOZOQRHPZANFCSN-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds6

About 5-aminohexyl 2-oxopropanoate

5-aminohexyl 2-oxopropanoate (PubChem CID 126636820) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-aminohexyl 2-oxopropanoate.

Molecular Properties

Compound Name5-aminohexyl 2-oxopropanoate
PubChem CID126636820
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name5-aminohexyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCC(C)N
InChIInChI=1S/C9H17NO3/c1-7(10)5-3-4-6-13-9(12)8(2)11/h7H,3-6,10H2,1-2H3
InChIKeyOZOQRHPZANFCSN-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Diaminoheptyl 2-oxopropanoate
CID 87299590
4-Aminopentyl 2-oxopropanoate
CID 137506747
Hexyl 5-amino-2-oxopentanoate;hydrochloride
CID 140983647
Hexyl 5-amino-2-oxopentanoate
CID 140983648
5-Aminohexyl 2-acetyloxyacetate
CID 156452433
5-Aminohexyl 2-(2,2-dimethylpropoxy)acetate
CID 156452437
5-Aminohexyl propanoate
CID 156452484
5-Aminohexyl acetate
CID 156452605
Ethyl 2-(3-aminocyclohexyl)oxypropanoate
CID 106940609
Methyl 2-(3-aminocyclohexyl)oxypropanoate
CID 106940611
5-Amino-1-ethoxyhexan-2-one
CID 116571563
5-Amino-1-propan-2-yloxyhexan-2-one
CID 116571607

Frequently Asked Questions

What is the IUPAC name of 5-aminohexyl 2-oxopropanoate?
The IUPAC name of 5-aminohexyl 2-oxopropanoate (CID 126636820) is 5-aminohexyl 2-oxopropanoate.
What is the SMILES notation for 5-aminohexyl 2-oxopropanoate?
The canonical SMILES for 5-aminohexyl 2-oxopropanoate is CC(=O)C(=O)OCCCCC(C)N.
What is the InChIKey of 5-aminohexyl 2-oxopropanoate?
The InChIKey is OZOQRHPZANFCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(10)5-3-4-6-13-9(12)8(2)11/h7H,3-6,10H2,1-2H3.
What are the key properties of 5-aminohexyl 2-oxopropanoate?
5-aminohexyl 2-oxopropanoate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminohexyl 2-oxopropanoate is sourced from PubChem (CID 126636820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).