ethyl 3-amino-3,5-dimethylhexanoate

C10H21NO2 — CID 79848289

IUPACethyl 3-amino-3,5-dimethylhexanoate
SMILESCCOC(=O)CC(C)(N)CC(C)C
InChIInChI=1S/C10H21NO2/c1-5-13-9(12)7-10(4,11)6-8(2)3/h8H,5-7,11H2,1-4H3
InChIKeyXQLLUBIIPIDZQJ-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.70
Rot. Bonds5

About ethyl 3-amino-3,5-dimethylhexanoate

ethyl 3-amino-3,5-dimethylhexanoate (PubChem CID 79848289) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethyl 3-amino-3,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-amino-3,5-dimethylhexanoate
PubChem CID79848289
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethyl 3-amino-3,5-dimethylhexanoate
SMILESCCOC(=O)CC(C)(N)CC(C)C
InChIInChI=1S/C10H21NO2/c1-5-13-9(12)7-10(4,11)6-8(2)3/h8H,5-7,11H2,1-4H3
InChIKeyXQLLUBIIPIDZQJ-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3,5-dimethylhexanoate?
The IUPAC name of ethyl 3-amino-3,5-dimethylhexanoate (CID 79848289) is ethyl 3-amino-3,5-dimethylhexanoate.
What is the SMILES notation for ethyl 3-amino-3,5-dimethylhexanoate?
The canonical SMILES for ethyl 3-amino-3,5-dimethylhexanoate is CCOC(=O)CC(C)(N)CC(C)C.
What is the InChIKey of ethyl 3-amino-3,5-dimethylhexanoate?
The InChIKey is XQLLUBIIPIDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-5-13-9(12)7-10(4,11)6-8(2)3/h8H,5-7,11H2,1-4H3.
What are the key properties of ethyl 3-amino-3,5-dimethylhexanoate?
ethyl 3-amino-3,5-dimethylhexanoate has a molecular weight of 187.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3,5-dimethylhexanoate is sourced from PubChem (CID 79848289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).