(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate

C13H26N2O3 — CID 145107444

IUPAC(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC(CCN)C(N)=O
InChIInChI=1S/C13H26N2O3/c1-3-10(2)6-4-5-7-12(16)18-11(8-9-14)13(15)17/h10-11H,3-9,14H2,1-2H3,(H2,15,17)
InChIKeyBAZWJEUHUUJYBM-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.34
Rot. Bonds10

About (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate

(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate (PubChem CID 145107444) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate.

Molecular Properties

Compound Name(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate
PubChem CID145107444
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC(CCN)C(N)=O
InChIInChI=1S/C13H26N2O3/c1-3-10(2)6-4-5-7-12(16)18-11(8-9-14)13(15)17/h10-11H,3-9,14H2,1-2H3,(H2,15,17)
InChIKeyBAZWJEUHUUJYBM-UHFFFAOYSA-N
XLogP1.34
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
8-methyldecanoyl 8-methyldecanoate
CID 175714678
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl (18R)-18-methylicosanoate
CID 102237844

Frequently Asked Questions

What is the IUPAC name of (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate?
The IUPAC name of (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate (CID 145107444) is (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate.
What is the SMILES notation for (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate?
The canonical SMILES for (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate is CCC(C)CCCCC(=O)OC(CCN)C(N)=O.
What is the InChIKey of (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate?
The InChIKey is BAZWJEUHUUJYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-10(2)6-4-5-7-12(16)18-11(8-9-14)13(15)17/h10-11H,3-9,14H2,1-2H3,(H2,15,17).
What are the key properties of (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate?
(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate has a molecular weight of 258.36 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate is sourced from PubChem (CID 145107444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).