4-acetyloxy-2-methylpentanoic acid

C8H14O4 — CID 172684875

IUPAC4-acetyloxy-2-methylpentanoic acid
SMILESCC(=O)OC(C)CC(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-5(8(10)11)4-6(2)12-7(3)9/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyAWZYMPFXHITIHG-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.05
Rot. Bonds4

About 4-acetyloxy-2-methylpentanoic acid

4-acetyloxy-2-methylpentanoic acid (PubChem CID 172684875) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-acetyloxy-2-methylpentanoic acid.

Molecular Properties

Compound Name4-acetyloxy-2-methylpentanoic acid
PubChem CID172684875
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name4-acetyloxy-2-methylpentanoic acid
SMILESCC(=O)OC(C)CC(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-5(8(10)11)4-6(2)12-7(3)9/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyAWZYMPFXHITIHG-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxypentan-2-yl acetate;methane
CID 161366769
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
4-acetyloxypentanoic acid
CID 14737198
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
(2S)-2-acetyloxypropanoic acid
CID 6326324
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-methylpentanoic acid?
The IUPAC name of 4-acetyloxy-2-methylpentanoic acid (CID 172684875) is 4-acetyloxy-2-methylpentanoic acid.
What is the SMILES notation for 4-acetyloxy-2-methylpentanoic acid?
The canonical SMILES for 4-acetyloxy-2-methylpentanoic acid is CC(=O)OC(C)CC(C)C(=O)O.
What is the InChIKey of 4-acetyloxy-2-methylpentanoic acid?
The InChIKey is AWZYMPFXHITIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(8(10)11)4-6(2)12-7(3)9/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of 4-acetyloxy-2-methylpentanoic acid?
4-acetyloxy-2-methylpentanoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-methylpentanoic acid is sourced from PubChem (CID 172684875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).