(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid

C29H52O10 — CID 161158229

IUPAC(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
SMILESCC(=O)C[C@@H](CC(=O)O)CC(C)C.CC(=O)C[C@H](CC(=O)O)CC(C)C.CC(C)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/2C10H18O3.C9H16O4/c2*1-7(2)4-9(5-8(3)11)6-10(12)13;1-6(2)3-7(4-8(10)11)5-9(12)13/h2*7,9H,4-6H2,1-3H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t2*9-;/m10./s1
InChIKeyUPOQUNAVFRFVQV-LSNJKTGPSA-N
MW560.73 g/mol
LogP5.80
Rot. Bonds18

About (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid

(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid (PubChem CID 161158229) has the molecular formula C29H52O10 and a molecular weight of 560.73 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
PubChem CID161158229
Molecular FormulaC29H52O10
Molecular Weight560.73 g/mol
Exact Mass560.36
IUPAC Name(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
SMILESCC(=O)C[C@@H](CC(=O)O)CC(C)C.CC(=O)C[C@H](CC(=O)O)CC(C)C.CC(C)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/2C10H18O3.C9H16O4/c2*1-7(2)4-9(5-8(3)11)6-10(12)13;1-6(2)3-7(4-8(10)11)5-9(12)13/h2*7,9H,4-6H2,1-3H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t2*9-;/m10./s1
InChIKeyUPOQUNAVFRFVQV-LSNJKTGPSA-N
XLogP5.80
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-6-methylheptan-2-one
CID 59098286
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
3-(2-methylpropyl)hexanedioic acid
CID 141433845
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931
3-methylbutanoic acid
CID 20849036
5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
CID 140532992

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid?
The IUPAC name of (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid (CID 161158229) is (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid?
The canonical SMILES for (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid is CC(=O)C[C@@H](CC(=O)O)CC(C)C.CC(=O)C[C@H](CC(=O)O)CC(C)C.CC(C)CC(CC(=O)O)CC(=O)O.
What is the InChIKey of (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid?
The InChIKey is UPOQUNAVFRFVQV-LSNJKTGPSA-N. The full InChI is InChI=1S/2C10H18O3.C9H16O4/c2*1-7(2)4-9(5-8(3)11)6-10(12)13;1-6(2)3-7(4-8(10)11)5-9(12)13/h2*7,9H,4-6H2,1-3H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t2*9-;/m10./s1.
What are the key properties of (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid?
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid has a molecular weight of 560.73 g/mol, XLogP of 5.80, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid is sourced from PubChem (CID 161158229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).