(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate

C15H31NO2 — CID 88535305

IUPAC(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate
SMILESCCC(C)(C)CC(CC)(OC(=O)CCN)C(C)C
InChIInChI=1S/C15H31NO2/c1-7-14(5,6)11-15(8-2,12(3)4)18-13(17)9-10-16/h12H,7-11,16H2,1-6H3
InChIKeyLMJGDCDCUJVBDQ-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.51
Rot. Bonds8

About (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate

(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate (PubChem CID 88535305) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate.

Molecular Properties

Compound Name(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate
PubChem CID88535305
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate
SMILESCCC(C)(C)CC(CC)(OC(=O)CCN)C(C)C
InChIInChI=1S/C15H31NO2/c1-7-14(5,6)11-15(8-2,12(3)4)18-13(17)9-10-16/h12H,7-11,16H2,1-6H3
InChIKeyLMJGDCDCUJVBDQ-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate?
The IUPAC name of (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate (CID 88535305) is (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate.
What is the SMILES notation for (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate?
The canonical SMILES for (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate is CCC(C)(C)CC(CC)(OC(=O)CCN)C(C)C.
What is the InChIKey of (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate?
The InChIKey is LMJGDCDCUJVBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-7-14(5,6)11-15(8-2,12(3)4)18-13(17)9-10-16/h12H,7-11,16H2,1-6H3.
What are the key properties of (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate?
(3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate has a molecular weight of 257.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,5,5-trimethylheptan-3-yl) 3-aminopropanoate is sourced from PubChem (CID 88535305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).