4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid

C27H50N2O9 — CID 160502961

IUPAC4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid
SMILESCCC(CC(=O)NCCO)C(C)=O.CCC(CCC(=O)NCCO)C(C)=O.CCC(CCC(=O)O)C(C)=O
InChIInChI=1S/C10H19NO3.C9H17NO3.C8H14O3/c1-3-9(8(2)13)4-5-10(14)11-6-7-12;1-3-8(7(2)12)6-9(13)10-4-5-11;1-3-7(6(2)9)4-5-8(10)11/h9,12H,3-7H2,1-2H3,(H,11,14);8,11H,3-6H2,1-2H3,(H,10,13);7H,3-5H2,1-2H3,(H,10,11)
InChIKeyQSAJGZSAJPLCLC-UHFFFAOYSA-N
MW546.70 g/mol
LogP2.06
Rot. Bonds18

About 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid

4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid (PubChem CID 160502961) has the molecular formula C27H50N2O9 and a molecular weight of 546.70 g/mol. Its IUPAC name is 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid
PubChem CID160502961
Molecular FormulaC27H50N2O9
Molecular Weight546.70 g/mol
Exact Mass546.35
IUPAC Name4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid
SMILESCCC(CC(=O)NCCO)C(C)=O.CCC(CCC(=O)NCCO)C(C)=O.CCC(CCC(=O)O)C(C)=O
InChIInChI=1S/C10H19NO3.C9H17NO3.C8H14O3/c1-3-9(8(2)13)4-5-10(14)11-6-7-12;1-3-8(7(2)12)6-9(13)10-4-5-11;1-3-7(6(2)9)4-5-8(10)11/h9,12H,3-7H2,1-2H3,(H,11,14);8,11H,3-6H2,1-2H3,(H,10,13);7H,3-5H2,1-2H3,(H,10,11)
InChIKeyQSAJGZSAJPLCLC-UHFFFAOYSA-N
XLogP2.06
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid with MolForge

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Related Compounds

3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane
CID 159923856
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CID 89382357
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
4-ethyl-N-(2-hydroxyethyl)-N'-(3-hydroxypropyl)heptanediamide
CID 167208778
CID 158613455
CID 158613455
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
3-ethyl-4-oxopentanehydrazide
CID 160685877
9-(2-hydroxyethylamino)-9-oxononanoic acid
CID 57483082
4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
(3R)-3-ethyl-4-oxo-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pentanamide
CID 160566842
N-(2-hydroxyethyl)-2-methyl-3-oxobutanamide
CID 20648240
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid?
The IUPAC name of 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid (CID 160502961) is 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid.
What is the SMILES notation for 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid?
The canonical SMILES for 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid is CCC(CC(=O)NCCO)C(C)=O.CCC(CCC(=O)NCCO)C(C)=O.CCC(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid?
The InChIKey is QSAJGZSAJPLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C9H17NO3.C8H14O3/c1-3-9(8(2)13)4-5-10(14)11-6-7-12;1-3-8(7(2)12)6-9(13)10-4-5-11;1-3-7(6(2)9)4-5-8(10)11/h9,12H,3-7H2,1-2H3,(H,11,14);8,11H,3-6H2,1-2H3,(H,10,13);7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid?
4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid has a molecular weight of 546.70 g/mol, XLogP of 2.06, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid is sourced from PubChem (CID 160502961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).