1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid

C18H24O4 — CID 18977506

IUPAC1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid
SMILESCOC1CCC(C(C)=O)(C(=O)O)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C18H24O4/c1-10-8-11(2)15(12(3)9-10)16-14(22-5)6-7-18(16,13(4)19)17(20)21/h8-9,14,16H,6-7H2,1-5H3,(H,20,21)
InChIKeySURUZFVNYNLJOA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.16
Rot. Bonds4

About 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid

1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 18977506) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid
PubChem CID18977506
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid
SMILESCOC1CCC(C(C)=O)(C(=O)O)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C18H24O4/c1-10-8-11(2)15(12(3)9-10)16-14(22-5)6-7-18(16,13(4)19)17(20)21/h8-9,14,16H,6-7H2,1-5H3,(H,20,21)
InChIKeySURUZFVNYNLJOA-UHFFFAOYSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid (CID 18977506) is 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid is COC1CCC(C(C)=O)(C(=O)O)C1c1c(C)cc(C)cc1C.
What is the InChIKey of 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is SURUZFVNYNLJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-10-8-11(2)15(12(3)9-10)16-14(22-5)6-7-18(16,13(4)19)17(20)21/h8-9,14,16H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid?
1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 18977506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).