diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate

C19H24O5 — CID 134982932

IUPACdiethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H24O5/c1-6-23-17(21)14-13-10-11(19(3,4)5)8-9-12(13)16(20)15(14)18(22)24-7-2/h8-10,16,20H,6-7H2,1-5H3
InChIKeyOASVIEKQEJHLBX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.91
Rot. Bonds4

About diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate

diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate (PubChem CID 134982932) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate
PubChem CID134982932
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H24O5/c1-6-23-17(21)14-13-10-11(19(3,4)5)8-9-12(13)16(20)15(14)18(22)24-7-2/h8-10,16,20H,6-7H2,1-5H3
InChIKeyOASVIEKQEJHLBX-UHFFFAOYSA-N
XLogP2.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
CID 134983670
ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate
CID 102340868
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
CID 91137704
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
CID 142725662
ethyl 4-[cyclobutyl(difluoro)methyl]benzoate
CID 69437235
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001

Frequently Asked Questions

What is the IUPAC name of diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate?
The IUPAC name of diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate (CID 134982932) is diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate?
The canonical SMILES for diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate?
The InChIKey is OASVIEKQEJHLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-6-23-17(21)14-13-10-11(19(3,4)5)8-9-12(13)16(20)15(14)18(22)24-7-2/h8-10,16,20H,6-7H2,1-5H3.
What are the key properties of diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate?
diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate is sourced from PubChem (CID 134982932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).