2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid

C25H36O4 — CID 59102900

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESCC(CC1C2CCC(C2)C1C(C(=O)OC(C)(C)C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C25H36O4/c1-15(17-9-7-6-8-10-17)13-20-18-11-12-19(14-18)22(20)21(16(2)23(26)27)24(28)29-25(3,4)5/h6-10,15-16,18-22H,11-14H2,1-5H3,(H,26,27)
InChIKeyQAJBEKCPVMKXNP-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.52
Rot. Bonds7

About 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid

2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid (PubChem CID 59102900) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid
PubChem CID59102900
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESCC(CC1C2CCC(C2)C1C(C(=O)OC(C)(C)C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C25H36O4/c1-15(17-9-7-6-8-10-17)13-20-18-11-12-19(14-18)22(20)21(16(2)23(26)27)24(28)29-25(3,4)5/h6-10,15-16,18-22H,11-14H2,1-5H3,(H,26,27)
InChIKeyQAJBEKCPVMKXNP-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(Methoxycarbonyl)-2,5-diphenyl-3-cyclohexene-1-carboxylic acid
CID 2902981
2-(9H-fluoren-9-yl)butanedioic acid
CID 225970
(2R,3R)-2,3-Dibenzylsuccinic acid
CID 10266691
(2S,3S)-2,3-dibenzylbutanedioic acid
CID 59100334
(2S,3S)-2-benzyl-3-[(1R)-1-phenylethyl]butanedioic acid
CID 76312768
3-Phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 233467
2-Benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739717
3-Benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 2725097
diendo-3-Benzoyl-bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11886838
(2R)-2-(9H-fluoren-9-yl)butanedioic acid
CID 3246059
Dimethyl 4-phenylcyclohexane-1,2-dicarboxylate
CID 348530
Dimethyl 7-(diphenylmethylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
CID 421866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid (CID 59102900) is 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid is CC(CC1C2CCC(C2)C1C(C(=O)OC(C)(C)C)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid?
The InChIKey is QAJBEKCPVMKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(17-9-7-6-8-10-17)13-20-18-11-12-19(14-18)22(20)21(16(2)23(26)27)24(28)29-25(3,4)5/h6-10,15-16,18-22H,11-14H2,1-5H3,(H,26,27).
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid?
2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanoic acid is sourced from PubChem (CID 59102900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).