2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid

C14H22O4 — CID 170442808

IUPAC2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)C)CC2CCC1C2
InChIInChI=1S/C14H22O4/c1-8(2)14(7-10-4-5-11(14)6-10)18-13(17)9(3)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyZKUDERGFDWEZPM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds4

About 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid

2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid (PubChem CID 170442808) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
PubChem CID170442808
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)C)CC2CCC1C2
InChIInChI=1S/C14H22O4/c1-8(2)14(7-10-4-5-11(14)6-10)18-13(17)9(3)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyZKUDERGFDWEZPM-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid with MolForge

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Related Compounds

(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20681907
3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid
CID 170442840
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
diethyl 2-(2-acetyloxy-2-bicyclo[2.2.1]heptanyl)butanedioate
CID 15569706
2-propan-2-ylbicyclo[2.2.1]heptan-2-ol
CID 12648920
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103377905
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 107889036
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 131122993
2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
CID 170442818
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
(2R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid (CID 170442808) is 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid is CC(C(=O)O)C(=O)OC1(C(C)C)CC2CCC1C2.
What is the InChIKey of 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The InChIKey is ZKUDERGFDWEZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)14(7-10-4-5-11(14)6-10)18-13(17)9(3)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.47, 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-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid is sourced from PubChem (CID 170442808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).