2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid

C10H18O5 — CID 57151238

IUPAC2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
SMILESCCCC(O)C(CC)(OC(C)=O)C(=O)O
InChIInChI=1S/C10H18O5/c1-4-6-8(12)10(5-2,9(13)14)15-7(3)11/h8,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyAJEKXSFLWLQCMQ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.94
Rot. Bonds6

About 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid

2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid (PubChem CID 57151238) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
PubChem CID57151238
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
SMILESCCCC(O)C(CC)(OC(C)=O)C(=O)O
InChIInChI=1S/C10H18O5/c1-4-6-8(12)10(5-2,9(13)14)15-7(3)11/h8,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyAJEKXSFLWLQCMQ-UHFFFAOYSA-N
XLogP0.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
2-ethoxy-2-ethyl-3-methylbutanoic acid
CID 116768994
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
3,4-dihydroxy-3-propan-2-ylheptanoic acid
CID 91443573
2-ethyl-2-pentylperoxy-3-propyloctanoic acid
CID 151664647
(2S)-2-ethoxy-2-ethyl-3-hydroxybutanedioic acid;2-hydroxyacetic acid
CID 174815037
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
methyl (3S)-2,2-dichloro-3-hydroxyhexanoate
CID 12034294
butane-1,1-diol;carbonic acid
CID 88634618
(6-hydroxy-5-oxononan-4-yl) acetate
CID 14791587

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid?
The IUPAC name of 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid (CID 57151238) is 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid.
What is the SMILES notation for 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid?
The canonical SMILES for 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid is CCCC(O)C(CC)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid?
The InChIKey is AJEKXSFLWLQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-6-8(12)10(5-2,9(13)14)15-7(3)11/h8,12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid?
2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid is sourced from PubChem (CID 57151238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).