2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid

C16H29NO5 — CID 158710731

IUPAC2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid
SMILESCC(CC(=O)CCC(N)C(=O)O)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(10-12(18)6-7-13(17)14(19)20)15(21)22-9-5-8-16(2,3)4/h11,13H,5-10,17H2,1-4H3,(H,19,20)
InChIKeyVLNZBMYMWJFYKW-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.14
Rot. Bonds10

About 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid

2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid (PubChem CID 158710731) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid
PubChem CID158710731
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid
SMILESCC(CC(=O)CCC(N)C(=O)O)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(10-12(18)6-7-13(17)14(19)20)15(21)22-9-5-8-16(2,3)4/h11,13H,5-10,17H2,1-4H3,(H,19,20)
InChIKeyVLNZBMYMWJFYKW-UHFFFAOYSA-N
XLogP2.14
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane
CID 160534636
3,3-dimethylbutyl 5-amino-2-methylpentanoate
CID 104686041
2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
CID 58463544
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
2,9,9-trimethyldecanoic acid
CID 142774628
(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid
CID 158441499
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid
CID 152913478
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
CID 160809649

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid?
The IUPAC name of 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid (CID 158710731) is 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid.
What is the SMILES notation for 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid?
The canonical SMILES for 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid is CC(CC(=O)CCC(N)C(=O)O)C(=O)OCCCC(C)(C)C.
What is the InChIKey of 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid?
The InChIKey is VLNZBMYMWJFYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-11(10-12(18)6-7-13(17)14(19)20)15(21)22-9-5-8-16(2,3)4/h11,13H,5-10,17H2,1-4H3,(H,19,20).
What are the key properties of 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid?
2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid has a molecular weight of 315.41 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid is sourced from PubChem (CID 158710731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).