(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid

C13H24O4 — CID 54311211

IUPAC(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
SMILESCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O4/c1-6-9(2)7-10(12(15)16)8-11(14)17-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)/t9-,10?/m1/s1
InChIKeySKZYWVHZXPYGLU-YHMJZVADSA-N
MW244.33 g/mol
LogP2.86
Rot. Bonds6

About (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid (PubChem CID 54311211) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
PubChem CID54311211
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
SMILESCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O4/c1-6-9(2)7-10(12(15)16)8-11(14)17-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)/t9-,10?/m1/s1
InChIKeySKZYWVHZXPYGLU-YHMJZVADSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nonate
CID 16058309
Mono-5-carboxy-2-ethylpentyl Adipate
CID 155898863
Nonic acid
CID 6708681
Heptane-2,3-dicarboxylic acid
CID 12602161
2-(tert-Butoxycarbonyl)cyclohexane-1-carboxylic acid
CID 21019243
3-(2-(tert-Butoxy)-2-oxoethyl)cyclopentanecarboxylic acid
CID 58529257
(1r,4r)-4-[(Tert-butoxy)carbonyl]cyclohexane-1-carboxylic acid
CID 66896428
2-(2-Methoxyethyl)hexanedioic acid
CID 88217254
(2r)-2-Butylbutanedioic Acid
CID 92201348
Octylsuccinic acid
CID 102838
2-Decylbutanedioic acid
CID 102839
n-Butylsuccinic acid
CID 3031819

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?
The IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid (CID 54311211) is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?
The canonical SMILES for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid is CC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?
The InChIKey is SKZYWVHZXPYGLU-YHMJZVADSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-9(2)7-10(12(15)16)8-11(14)17-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 54311211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).