3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid

C17H22O5 — CID 67668004

IUPAC3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2(C(=O)O)CC(O)C(O)C2)c(C)c1
InChIInChI=1S/C17H22O5/c1-9-4-10(2)12(11(3)5-9)6-15(20)17(16(21)22)7-13(18)14(19)8-17/h4-5,13-14,18-19H,6-8H2,1-3H3,(H,21,22)
InChIKeyCRIOJLNLZBHMFY-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.31
Rot. Bonds4

About 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid

3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid (PubChem CID 67668004) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
PubChem CID67668004
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2(C(=O)O)CC(O)C(O)C2)c(C)c1
InChIInChI=1S/C17H22O5/c1-9-4-10(2)12(11(3)5-9)6-15(20)17(16(21)22)7-13(18)14(19)8-17/h4-5,13-14,18-19H,6-8H2,1-3H3,(H,21,22)
InChIKeyCRIOJLNLZBHMFY-UHFFFAOYSA-N
XLogP1.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
CID 70256977
1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
CID 54542229
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
1-(1-ethoxycyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116747686
(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135110128
1-(4,4-difluorocyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 105085826
1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966066
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid (CID 67668004) is 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid is Cc1cc(C)c(CC(=O)C2(C(=O)O)CC(O)C(O)C2)c(C)c1.
What is the InChIKey of 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid?
The InChIKey is CRIOJLNLZBHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-4-10(2)12(11(3)5-9)6-15(20)17(16(21)22)7-13(18)14(19)8-17/h4-5,13-14,18-19H,6-8H2,1-3H3,(H,21,22).
What are the key properties of 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid?
3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67668004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).