tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

C18H22O4 — CID 69428584

IUPACtert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C18H22O4/c1-12(19)9-10-18(16(21)22-17(2,3)4)11-13-7-5-6-8-14(13)15(18)20/h5-8H,9-11H2,1-4H3
InChIKeyBQMLMKFNPZUOPW-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (PubChem CID 69428584) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
PubChem CID69428584
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nametert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C18H22O4/c1-12(19)9-10-18(16(21)22-17(2,3)4)11-13-7-5-6-8-14(13)15(18)20/h5-8H,9-11H2,1-4H3
InChIKeyBQMLMKFNPZUOPW-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
CID 58591894
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate
CID 134842077
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (CID 69428584) is tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is CC(=O)CCC1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The InChIKey is BQMLMKFNPZUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(19)9-10-18(16(21)22-17(2,3)4)11-13-7-5-6-8-14(13)15(18)20/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 69428584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).