2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid

C15H27NO5 — CID 142217593

IUPAC2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid
SMILESCCC(CC)CCC(=O)N(C)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C15H27NO5/c1-4-11(5-2)9-10-13(17)16(3)12(15(20)21)7-6-8-14(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyPFBDLCWCCRGSDZ-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.37
Rot. Bonds11

About 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid

2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid (PubChem CID 142217593) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid.

Molecular Properties

Compound Name2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid
PubChem CID142217593
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid
SMILESCCC(CC)CCC(=O)N(C)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C15H27NO5/c1-4-11(5-2)9-10-13(17)16(3)12(15(20)21)7-6-8-14(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyPFBDLCWCCRGSDZ-UHFFFAOYSA-N
XLogP2.37
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
5-ethyldecanedioic acid
CID 54495296
2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
CID 169227887
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
4-[3-ethylpentanoyl(methyl)amino]butanoic acid
CID 119347002
azane;7-ethyloctadecanedioic acid
CID 173365453
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
3-ethylhexanedioic acid
CID 18477236
(5R)-5-hydroxyheptanoic acid
CID 14029725
2-[4-azidohexadecanoyl(methyl)amino]butanoic acid
CID 174861244

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid?
The IUPAC name of 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid (CID 142217593) is 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid.
What is the SMILES notation for 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid?
The canonical SMILES for 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid is CCC(CC)CCC(=O)N(C)C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid?
The InChIKey is PFBDLCWCCRGSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-4-11(5-2)9-10-13(17)16(3)12(15(20)21)7-6-8-14(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid?
2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid has a molecular weight of 301.38 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid is sourced from PubChem (CID 142217593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).