2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid

C21H28O4 — CID 59102892

IUPAC2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid
SMILESCC(CC1C2CCC(C2)C1C(C(=O)O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C21H28O4/c1-12(14-6-4-3-5-7-14)10-17-15-8-9-16(11-15)19(17)18(21(24)25)13(2)20(22)23/h3-7,12-13,15-19H,8-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDUKGHPUQYRMMAJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.26
Rot. Bonds7

About 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid

2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid (PubChem CID 59102892) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid
PubChem CID59102892
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid
SMILESCC(CC1C2CCC(C2)C1C(C(=O)O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C21H28O4/c1-12(14-6-4-3-5-7-14)10-17-15-8-9-16(11-15)19(17)18(21(24)25)13(2)20(22)23/h3-7,12-13,15-19H,8-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDUKGHPUQYRMMAJ-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzylsuccinic acid
CID 3858
(R)-2-Benzylsuccinic acid
CID 444797
(S)-2-benzylsuccinic acid
CID 446168
5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid
CID 24371
3-Phenylcyclopentane-1-carboxylic acid
CID 20313173
Fluorene-9-acetic acid
CID 94852
9H-Fluorene-9,9-dipropanoic acid
CID 20477
2-[2-(4-Fluorophenyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 24945240
3-Phenyl-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332279
1-Indanacetic acid, 3-phenyl-
CID 3054945
1-Indanpropionic acid, 3-phenyl-
CID 3055290
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The IUPAC name of 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid (CID 59102892) is 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid.
What is the SMILES notation for 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The canonical SMILES for 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid is CC(CC1C2CCC(C2)C1C(C(=O)O)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The InChIKey is DUKGHPUQYRMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(14-6-4-3-5-7-14)10-17-15-8-9-16(11-15)19(17)18(21(24)25)13(2)20(22)23/h3-7,12-13,15-19H,8-11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid has a molecular weight of 344.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]butanedioic acid is sourced from PubChem (CID 59102892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).