6-(methylamino)-6-oxohexanoic acid;pentanedioic acid

C12H21NO7 — CID 175448112

IUPAC6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
SMILESCNC(=O)CCCCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H13NO3.C5H8O4/c1-8-6(9)4-2-3-5-7(10)11;6-4(7)2-1-3-5(8)9/h2-5H2,1H3,(H,8,9)(H,10,11);1-3H2,(H,6,7)(H,8,9)
InChIKeyDBRCDYAMHGDWIY-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.70
Rot. Bonds9

About 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid

6-(methylamino)-6-oxohexanoic acid;pentanedioic acid (PubChem CID 175448112) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid.

Molecular Properties

Compound Name6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
PubChem CID175448112
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
SMILESCNC(=O)CCCCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H13NO3.C5H8O4/c1-8-6(9)4-2-3-5-7(10)11;6-4(7)2-1-3-5(8)9/h2-5H2,1H3,(H,8,9)(H,10,11);1-3H2,(H,6,7)(H,8,9)
InChIKeyDBRCDYAMHGDWIY-UHFFFAOYSA-N
XLogP0.70
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dimethylheptanediamide
CID 15166696
5-[[2-(methylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 43529039
(E)-10-(methylamino)-10-oxodec-4-enoic acid
CID 101108631
6-(methylamino)-2,6-dioxohexanoic acid
CID 123522335
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
CID 87067075
CID 87067075
N-methylheptacosanamide
CID 18175889
5-bromo-N-methylpentanamide
CID 19971018
N-methylnonadecanamide
CID 2724821
N-methylundecanamide
CID 23297450
5-(2-hexanoylhydrazinyl)-5-oxopentanoic acid
CID 4955593
19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid
CID 157112941

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid?
The IUPAC name of 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid (CID 175448112) is 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid.
What is the SMILES notation for 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid?
The canonical SMILES for 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid is CNC(=O)CCCCC(=O)O.O=C(O)CCCC(=O)O.
What is the InChIKey of 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid?
The InChIKey is DBRCDYAMHGDWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C5H8O4/c1-8-6(9)4-2-3-5-7(10)11;6-4(7)2-1-3-5(8)9/h2-5H2,1H3,(H,8,9)(H,10,11);1-3H2,(H,6,7)(H,8,9).
What are the key properties of 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid?
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid has a molecular weight of 291.30 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-6-oxohexanoic acid;pentanedioic acid is sourced from PubChem (CID 175448112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).