ethyl 7-amino-2-methylheptanoate

C10H21NO2 — CID 10631443

IUPACethyl 7-amino-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCN
InChIInChI=1S/C10H21NO2/c1-3-13-10(12)9(2)7-5-4-6-8-11/h9H,3-8,11H2,1-2H3
InChIKeyOFJKUQSPYKLYNO-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.70
Rot. Bonds7

About ethyl 7-amino-2-methylheptanoate

ethyl 7-amino-2-methylheptanoate (PubChem CID 10631443) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethyl 7-amino-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 7-amino-2-methylheptanoate
PubChem CID10631443
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethyl 7-amino-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCN
InChIInChI=1S/C10H21NO2/c1-3-13-10(12)9(2)7-5-4-6-8-11/h9H,3-8,11H2,1-2H3
InChIKeyOFJKUQSPYKLYNO-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 7-amino-2-methylheptanoate?
The IUPAC name of ethyl 7-amino-2-methylheptanoate (CID 10631443) is ethyl 7-amino-2-methylheptanoate.
What is the SMILES notation for ethyl 7-amino-2-methylheptanoate?
The canonical SMILES for ethyl 7-amino-2-methylheptanoate is CCOC(=O)C(C)CCCCCN.
What is the InChIKey of ethyl 7-amino-2-methylheptanoate?
The InChIKey is OFJKUQSPYKLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-13-10(12)9(2)7-5-4-6-8-11/h9H,3-8,11H2,1-2H3.
What are the key properties of ethyl 7-amino-2-methylheptanoate?
ethyl 7-amino-2-methylheptanoate has a molecular weight of 187.28 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-methylheptanoate is sourced from PubChem (CID 10631443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).