ethyl 7-amino-2-methylheptanoate;dihydrochloride

C10H23Cl2NO2 — CID 87652614

IUPACethyl 7-amino-2-methylheptanoate;dihydrochloride
SMILESCCOC(=O)C(C)CCCCCN.Cl.Cl
InChIInChI=1S/C10H21NO2.2ClH/c1-3-13-10(12)9(2)7-5-4-6-8-11;;/h9H,3-8,11H2,1-2H3;2*1H
InChIKeyZSJJGPUPEXNFFZ-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.55
Rot. Bonds7

About ethyl 7-amino-2-methylheptanoate;dihydrochloride

ethyl 7-amino-2-methylheptanoate;dihydrochloride (PubChem CID 87652614) has the molecular formula C10H23Cl2NO2 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethyl 7-amino-2-methylheptanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 7-amino-2-methylheptanoate;dihydrochloride
PubChem CID87652614
Molecular FormulaC10H23Cl2NO2
Molecular Weight260.20 g/mol
Exact Mass259.11
IUPAC Nameethyl 7-amino-2-methylheptanoate;dihydrochloride
SMILESCCOC(=O)C(C)CCCCCN.Cl.Cl
InChIInChI=1S/C10H21NO2.2ClH/c1-3-13-10(12)9(2)7-5-4-6-8-11;;/h9H,3-8,11H2,1-2H3;2*1H
InChIKeyZSJJGPUPEXNFFZ-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.55
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;dihydrochloride?
The IUPAC name of ethyl 7-amino-2-methylheptanoate;dihydrochloride (CID 87652614) is ethyl 7-amino-2-methylheptanoate;dihydrochloride.
What is the SMILES notation for ethyl 7-amino-2-methylheptanoate;dihydrochloride?
The canonical SMILES for ethyl 7-amino-2-methylheptanoate;dihydrochloride is CCOC(=O)C(C)CCCCCN.Cl.Cl.
What is the InChIKey of ethyl 7-amino-2-methylheptanoate;dihydrochloride?
The InChIKey is ZSJJGPUPEXNFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.2ClH/c1-3-13-10(12)9(2)7-5-4-6-8-11;;/h9H,3-8,11H2,1-2H3;2*1H.
What are the key properties of ethyl 7-amino-2-methylheptanoate;dihydrochloride?
ethyl 7-amino-2-methylheptanoate;dihydrochloride has a molecular weight of 260.20 g/mol, XLogP of 2.55, 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;dihydrochloride is sourced from PubChem (CID 87652614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).