3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid

C18H22O4 — CID 170442867

IUPAC3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C2Cc3ccccc3C2)CCCC1
InChIInChI=1S/C18H22O4/c1-12(16(19)20)17(21)22-18(8-4-5-9-18)15-10-13-6-2-3-7-14(13)11-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyQHJSNLIAWIPIHW-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.98
Rot. Bonds4

About 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid

3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid (PubChem CID 170442867) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid
PubChem CID170442867
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C2Cc3ccccc3C2)CCCC1
InChIInChI=1S/C18H22O4/c1-12(16(19)20)17(21)22-18(8-4-5-9-18)15-10-13-6-2-3-7-14(13)11-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyQHJSNLIAWIPIHW-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.98
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 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid (CID 170442867) is 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)OC1(C2Cc3ccccc3C2)CCCC1.
What is the InChIKey of 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid?
The InChIKey is QHJSNLIAWIPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(16(19)20)17(21)22-18(8-4-5-9-18)15-10-13-6-2-3-7-14(13)11-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid?
3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 170442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).