3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane

C23H50O7 — CID 159923856

IUPAC3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane
SMILESC.C.C.C.CCC(CCC(=O)C(CO)CO)C(C)=O.CCC(CCC(=O)O)C(C)=O
InChIInChI=1S/C11H20O4.C8H14O3.4CH4/c1-3-9(8(2)14)4-5-11(15)10(6-12)7-13;1-3-7(6(2)9)4-5-8(10)11;;;;/h9-10,12-13H,3-7H2,1-2H3;7H,3-5H2,1-2H3,(H,10,11);4*1H4
InChIKeyNYTITTSDMHEUHF-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.56
Rot. Bonds13

About 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane

3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane (PubChem CID 159923856) has the molecular formula C23H50O7 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane.

Molecular Properties

Compound Name3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane
PubChem CID159923856
Molecular FormulaC23H50O7
Molecular Weight438.65 g/mol
Exact Mass438.36
IUPAC Name3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane
SMILESC.C.C.C.CCC(CCC(=O)C(CO)CO)C(C)=O.CCC(CCC(=O)O)C(C)=O
InChIInChI=1S/C11H20O4.C8H14O3.4CH4/c1-3-9(8(2)14)4-5-11(15)10(6-12)7-13;1-3-7(6(2)9)4-5-8(10)11;;;;/h9-10,12-13H,3-7H2,1-2H3;7H,3-5H2,1-2H3,(H,10,11);4*1H4
InChIKeyNYTITTSDMHEUHF-UHFFFAOYSA-N
XLogP4.56
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane with MolForge

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Related Compounds

4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid
CID 160502961
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
3-ethyl-5-fluoropentan-2-one
CID 80696730
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
(4S)-4-hydroxyhexanoic acid
CID 14057564
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
12-acetyloctadecanoic acid
CID 23455085
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
2-(hydroxymethyl)-N-methylbutanamide
CID 58973980

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane?
The IUPAC name of 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane (CID 159923856) is 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane.
What is the SMILES notation for 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane?
The canonical SMILES for 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane is C.C.C.C.CCC(CCC(=O)C(CO)CO)C(C)=O.CCC(CCC(=O)O)C(C)=O.
What is the InChIKey of 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane?
The InChIKey is NYTITTSDMHEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C8H14O3.4CH4/c1-3-9(8(2)14)4-5-11(15)10(6-12)7-13;1-3-7(6(2)9)4-5-8(10)11;;;;/h9-10,12-13H,3-7H2,1-2H3;7H,3-5H2,1-2H3,(H,10,11);4*1H4.
What are the key properties of 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane?
3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane has a molecular weight of 438.65 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-hydroxy-7-(hydroxymethyl)octane-2,6-dione;4-ethyl-5-oxohexanoic acid;methane is sourced from PubChem (CID 159923856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).