4-ethyl-3,5-dihydroxy-2-methylhexanoic acid

C9H18O4 — CID 23094284

IUPAC4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
SMILESCCC(C(C)O)C(O)C(C)C(=O)O
InChIInChI=1S/C9H18O4/c1-4-7(6(3)10)8(11)5(2)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13)
InChIKeyPFKLQMZHZGQMAG-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.47
Rot. Bonds5

About 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid

4-ethyl-3,5-dihydroxy-2-methylhexanoic acid (PubChem CID 23094284) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid.

Molecular Properties

Compound Name4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
PubChem CID23094284
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
SMILESCCC(C(C)O)C(O)C(C)C(=O)O
InChIInChI=1S/C9H18O4/c1-4-7(6(3)10)8(11)5(2)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13)
InChIKeyPFKLQMZHZGQMAG-UHFFFAOYSA-N
XLogP0.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid
CID 54168213
3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742
(4S)-4-hydroxy-2,3-dimethylpentanoic acid
CID 146599798
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
3,4-diethylheptane-2,5-diol
CID 86084347
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
acetic acid;bis(butan-2-ol)
CID 139558658
(2S,3S)-3-hydroxy-2-(trideuteriomethyl)butanoic acid
CID 169441958
3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid
CID 90364715
(2R,4S)-2,4-dihydroxy-3-[(2R)-2-methylbutyl]pentanedioic acid
CID 101365578

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid?
The IUPAC name of 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid (CID 23094284) is 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid.
What is the SMILES notation for 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid?
The canonical SMILES for 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid is CCC(C(C)O)C(O)C(C)C(=O)O.
What is the InChIKey of 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid?
The InChIKey is PFKLQMZHZGQMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-7(6(3)10)8(11)5(2)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid?
4-ethyl-3,5-dihydroxy-2-methylhexanoic acid has a molecular weight of 190.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dihydroxy-2-methylhexanoic acid is sourced from PubChem (CID 23094284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).