tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate

C15H18O4 — CID 22173121

IUPACtert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate
SMILESCC1Cc2c(OC(=O)OC(C)(C)C)cccc2C1=O
InChIInChI=1S/C15H18O4/c1-9-8-11-10(13(9)16)6-5-7-12(11)18-14(17)19-15(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyJXQXOERCMVVVNQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate

tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate (PubChem CID 22173121) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate
PubChem CID22173121
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate
SMILESCC1Cc2c(OC(=O)OC(C)(C)C)cccc2C1=O
InChIInChI=1S/C15H18O4/c1-9-8-11-10(13(9)16)6-5-7-12(11)18-14(17)19-15(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyJXQXOERCMVVVNQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
CID 22173228
4-bromo-2-methyl-2,3-dihydroinden-1-one;ethane
CID 143769124
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate
CID 158308969
tert-butyl (3-hydroxy-2-nitrophenyl) carbonate
CID 170780585
2-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
CID 19042305
(2S)-4-chloro-5-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 146510847
4-(4-chlorophenyl)-2-methyl-2,3-dihydroinden-1-one
CID 22172950
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
4-(3,5-dimethylphenyl)-2-methyl-2,3-dihydroinden-1-one
CID 22173236
2-methyl-4-thiophen-2-yl-2,3-dihydroinden-1-one
CID 22173067
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate?
The IUPAC name of tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate (CID 22173121) is tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate.
What is the SMILES notation for tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate?
The canonical SMILES for tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate is CC1Cc2c(OC(=O)OC(C)(C)C)cccc2C1=O.
What is the InChIKey of tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate?
The InChIKey is JXQXOERCMVVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-8-11-10(13(9)16)6-5-7-12(11)18-14(17)19-15(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate?
tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate has a molecular weight of 262.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate is sourced from PubChem (CID 22173121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).