methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate

C17H31NO4 — CID 160730635

IUPACmethyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate
SMILESCCCCC(=O)CNC(=O)CC(CC)C(CC)CC(=O)OC
InChIInChI=1S/C17H31NO4/c1-5-8-9-15(19)12-18-16(20)10-13(6-2)14(7-3)11-17(21)22-4/h13-14H,5-12H2,1-4H3,(H,18,20)
InChIKeyRUHDYWWUQAGQNO-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.87
Rot. Bonds12

About methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate

methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate (PubChem CID 160730635) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate.

Molecular Properties

Compound Namemethyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate
PubChem CID160730635
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namemethyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate
SMILESCCCCC(=O)CNC(=O)CC(CC)C(CC)CC(=O)OC
InChIInChI=1S/C17H31NO4/c1-5-8-9-15(19)12-18-16(20)10-13(6-2)14(7-3)11-17(21)22-4/h13-14H,5-12H2,1-4H3,(H,18,20)
InChIKeyRUHDYWWUQAGQNO-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate?
The IUPAC name of methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate (CID 160730635) is methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate.
What is the SMILES notation for methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate?
The canonical SMILES for methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate is CCCCC(=O)CNC(=O)CC(CC)C(CC)CC(=O)OC.
What is the InChIKey of methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate?
The InChIKey is RUHDYWWUQAGQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-8-9-15(19)12-18-16(20)10-13(6-2)14(7-3)11-17(21)22-4/h13-14H,5-12H2,1-4H3,(H,18,20).
What are the key properties of methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate?
methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate has a molecular weight of 313.44 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diethyl-6-oxo-6-(2-oxohexylamino)hexanoate is sourced from PubChem (CID 160730635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).