5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one

C22H32O3 — CID 160686377

IUPAC5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one
SMILESCC(C)(C)c1ccc2c(c1)CCC2.Cc1oc(=O)oc1CC(C)(C)C
InChIInChI=1S/C13H18.C9H14O3/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-6-7(5-9(2,3)4)12-8(10)11-6/h7-9H,4-6H2,1-3H3;5H2,1-4H3
InChIKeyROUVRFUQDDJARZ-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.60
Rot. Bonds1

About 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one

5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 160686377) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one
PubChem CID160686377
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one
SMILESCC(C)(C)c1ccc2c(c1)CCC2.Cc1oc(=O)oc1CC(C)(C)C
InChIInChI=1S/C13H18.C9H14O3/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-6-7(5-9(2,3)4)12-8(10)11-6/h7-9H,4-6H2,1-3H3;5H2,1-4H3
InChIKeyROUVRFUQDDJARZ-UHFFFAOYSA-N
XLogP5.60
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 58124109
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 3052971
2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-2-ylpropanoyl chloride
CID 117048916
ethane;formamide;5-(2-methylpentan-2-yl)-2,3-dihydro-1H-indene
CID 144532564
1-(3,4-dimethylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 63411446
2-(2,3-dihydro-1H-inden-5-yl)heptan-2-ol
CID 114194197
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409
N'-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196158
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one (CID 160686377) is 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one is CC(C)(C)c1ccc2c(c1)CCC2.Cc1oc(=O)oc1CC(C)(C)C.
What is the InChIKey of 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is ROUVRFUQDDJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C9H14O3/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-6-7(5-9(2,3)4)12-8(10)11-6/h7-9H,4-6H2,1-3H3;5H2,1-4H3.
What are the key properties of 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one?
5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 344.50 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 160686377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).