ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid

C16H33NO3 — CID 169103056

IUPACethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid
SMILESCC.CC(C)CCCN(C)C(=O)CCCC(C)C(=O)O
InChIInChI=1S/C14H27NO3.C2H6/c1-11(2)7-6-10-15(4)13(16)9-5-8-12(3)14(17)18;1-2/h11-12H,5-10H2,1-4H3,(H,17,18);1-2H3
InChIKeyVBWPSUCXZNLUDR-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.80
Rot. Bonds9

About ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid

ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid (PubChem CID 169103056) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid
PubChem CID169103056
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Nameethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid
SMILESCC.CC(C)CCCN(C)C(=O)CCCC(C)C(=O)O
InChIInChI=1S/C14H27NO3.C2H6/c1-11(2)7-6-10-15(4)13(16)9-5-8-12(3)14(17)18;1-2/h11-12H,5-10H2,1-4H3,(H,17,18);1-2H3
InChIKeyVBWPSUCXZNLUDR-UHFFFAOYSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hexanoic acid, 2-ethyl-, compd. with N,N-dibutyl-1-butanamine (1:1)
CID 100855
3-(1-Acetylpiperidin-4-yl)propanoic acid
CID 9855751
Adipic acid bishexylamide
CID 129826738
6-(Dioctadecylamino)-6-oxohexanoic acid
CID 3023708
3-[Methyl(16-methylheptadecanoyl)amino]propanoic acid
CID 87607366
6-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
CID 54875549
Adipic acid, monoamide, N,N-dihexyl-, isohexyl ester
CID 91705297
Adipic acid, monoamide, N,N-diheptyl-, isohexyl ester
CID 91713242
Adipic acid, monoamide, N,N-di(2-ethylhexyl)-, isobutyl ester
CID 91717770
Adipic acid, monoamide, N,N-di(2-ethylhexyl)-, pentyl ester
CID 91717771
Adipic acid, monoamide, N,N-di(2-ethylhexyl)-, isohexyl ester
CID 91717772
Adipic acid, monoamide, N,N-di(2-ethylhexyl)-, ethyl ester
CID 91717803

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid?
The IUPAC name of ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid (CID 169103056) is ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid?
The canonical SMILES for ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid is CC.CC(C)CCCN(C)C(=O)CCCC(C)C(=O)O.
What is the InChIKey of ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid?
The InChIKey is VBWPSUCXZNLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3.C2H6/c1-11(2)7-6-10-15(4)13(16)9-5-8-12(3)14(17)18;1-2/h11-12H,5-10H2,1-4H3,(H,17,18);1-2H3.
What are the key properties of ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid?
ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid has a molecular weight of 287.44 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 169103056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).