3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid

C20H28O3 — CID 158555018

IUPAC3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
SMILESCc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1
InChIInChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23)
InChIKeyDYELCRCMZDBSNG-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.71
Rot. Bonds5

About 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid

3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid (PubChem CID 158555018) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
PubChem CID158555018
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
SMILESCc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1
InChIInChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23)
InChIKeyDYELCRCMZDBSNG-UHFFFAOYSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
CID 174387002
4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
CID 174386724
2-methylpropyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194882
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194836
2,4-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]pentanoic acid;oxophosphanium
CID 158341965
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]phosphanium
CID 173194990
3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
CID 116922390
2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
CID 159044686
1-[(2,4,6-trimethylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43341207
(2-methoxy-4,6-dimethylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982144
2-(1-aminocycloundecyl)-3-methylbutanoic acid
CID 134467183

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?
The IUPAC name of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid (CID 158555018) is 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid is Cc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1.
What is the InChIKey of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?
The InChIKey is DYELCRCMZDBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23).
What are the key properties of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?
3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid has a molecular weight of 316.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid is sourced from PubChem (CID 158555018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).