(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid

C12H20O3 — CID 54072750

IUPAC(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid
SMILESCC(C)[C@@H](CC(=O)O)C1CCCC(=O)C1
InChIInChI=1S/C12H20O3/c1-8(2)11(7-12(14)15)9-4-3-5-10(13)6-9/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t9?,11-/m1/s1
InChIKeyMHPTULWHEVTOEQ-HCCKASOXSA-N
MW212.29 g/mol
LogP2.49
Rot. Bonds4

About (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid

(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid (PubChem CID 54072750) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid.

Molecular Properties

Compound Name(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid
PubChem CID54072750
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid
SMILESCC(C)[C@@H](CC(=O)O)C1CCCC(=O)C1
InChIInChI=1S/C12H20O3/c1-8(2)11(7-12(14)15)9-4-3-5-10(13)6-9/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t9?,11-/m1/s1
InChIKeyMHPTULWHEVTOEQ-HCCKASOXSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid?
The IUPAC name of (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid (CID 54072750) is (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid.
What is the SMILES notation for (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid?
The canonical SMILES for (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid is CC(C)[C@@H](CC(=O)O)C1CCCC(=O)C1.
What is the InChIKey of (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid?
The InChIKey is MHPTULWHEVTOEQ-HCCKASOXSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)11(7-12(14)15)9-4-3-5-10(13)6-9/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t9?,11-/m1/s1.
What are the key properties of (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid?
(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid is sourced from PubChem (CID 54072750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).