2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid

C13H22O4 — CID 170442818

IUPAC2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)C)CCCCC1
InChIInChI=1S/C13H22O4/c1-9(2)13(7-5-4-6-8-13)17-12(16)10(3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyQXSJMORBSOMILS-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid

2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid (PubChem CID 170442818) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
PubChem CID170442818
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)C)CCCCC1
InChIInChI=1S/C13H22O4/c1-9(2)13(7-5-4-6-8-13)17-12(16)10(3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyQXSJMORBSOMILS-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-propan-2-ylcyclopentyl) acetate
CID 58143154
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262283
CID 163674999
CID 163674999
(1-propan-2-ylcycloheptyl) 2-cyclopropylidenepropanoate
CID 91415677
2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
CID 170442880
[2,3-dioxo-3-(1-propan-2-ylcyclohexyl)oxypropyl] 2-methylprop-2-enoate
CID 118503796
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid
CID 170442867
2-hydroxy-2-(1-methoxycyclohexyl)acetic acid
CID 127019982
(1-propan-2-ylcyclopentyl) 2-(aminomethyl)-2,4-dimethylpentanoate
CID 144582722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid (CID 170442818) is 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid is CC(C(=O)O)C(=O)OC1(C(C)C)CCCCC1.
What is the InChIKey of 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid?
The InChIKey is QXSJMORBSOMILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)13(7-5-4-6-8-13)17-12(16)10(3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid?
2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid is sourced from PubChem (CID 170442818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).