2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid

C18H22O4 — CID 159517338

IUPAC2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CC12CCc1ccc(C(=O)O)cc12
InChIInChI=1S/C18H22O4/c1-17(2,3)22-15(19)9-13-10-18(13)7-6-11-4-5-12(16(20)21)8-14(11)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyMBJFKMNWHWIQBG-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.32
Rot. Bonds3

About 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid

2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 159517338) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID159517338
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CC12CCc1ccc(C(=O)O)cc12
InChIInChI=1S/C18H22O4/c1-17(2,3)22-15(19)9-13-10-18(13)7-6-11-4-5-12(16(20)21)8-14(11)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyMBJFKMNWHWIQBG-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid (CID 159517338) is 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid is CC(C)(C)OC(=O)CC1CC12CCc1ccc(C(=O)O)cc12.
What is the InChIKey of 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is MBJFKMNWHWIQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-17(2,3)22-15(19)9-13-10-18(13)7-6-11-4-5-12(16(20)21)8-14(11)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 159517338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).