2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid

C24H34O4 — CID 21339948

IUPAC2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
SMILESCCC(C)c1ccc(CC(C(=O)O)C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C24H34O4/c1-6-15(2)17-9-7-16(8-10-17)13-19(21(25)26)22(27)28-20-14-18-11-12-24(20,5)23(18,3)4/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,25,26)
InChIKeyUSXAMLSMTLFDRP-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.20
Rot. Bonds7

About 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid

2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid (PubChem CID 21339948) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
PubChem CID21339948
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
SMILESCCC(C)c1ccc(CC(C(=O)O)C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C24H34O4/c1-6-15(2)17-9-7-16(8-10-17)13-19(21(25)26)22(27)28-20-14-18-11-12-24(20,5)23(18,3)4/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,25,26)
InChIKeyUSXAMLSMTLFDRP-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid with MolForge

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 158197480
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
CID 166031079
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
CID 165064502
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid (CID 21339948) is 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid is CCC(C)c1ccc(CC(C(=O)O)C(=O)OC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
The InChIKey is USXAMLSMTLFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-15(2)17-9-7-16(8-10-17)13-19(21(25)26)22(27)28-20-14-18-11-12-24(20,5)23(18,3)4/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,25,26).
What are the key properties of 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid?
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid has a molecular weight of 386.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid is sourced from PubChem (CID 21339948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).