7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one

C31H36O5 — CID 167705417

IUPAC7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(C(C)(C)C)cc2oc1=O.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C17H20O3.C14H16O2/c1-10(18)8-14-11(2)13-7-6-12(17(3,4)5)9-15(13)20-16(14)19;1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12/h6-7,9H,8H2,1-5H3;5-8H,1-4H3
InChIKeyZAMXIHMMDUOKFL-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.93
Rot. Bonds2

About 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one

7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one (PubChem CID 167705417) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one.

Molecular Properties

Compound Name7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
PubChem CID167705417
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(C(C)(C)C)cc2oc1=O.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C17H20O3.C14H16O2/c1-10(18)8-14-11(2)13-7-6-12(17(3,4)5)9-15(13)20-16(14)19;1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12/h6-7,9H,8H2,1-5H3;5-8H,1-4H3
InChIKeyZAMXIHMMDUOKFL-UHFFFAOYSA-N
XLogP6.93
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
7-tert-butyl-4-(methoxymethyl)chromen-2-one
CID 58452098
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium
CID 163415334
7-ethyl-4-methylchromen-2-one
CID 5160585
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one?
The IUPAC name of 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one (CID 167705417) is 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one.
What is the SMILES notation for 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one?
The canonical SMILES for 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one is CC(=O)Cc1c(C)c2ccc(C(C)(C)C)cc2oc1=O.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12.
What is the InChIKey of 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one?
The InChIKey is ZAMXIHMMDUOKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3.C14H16O2/c1-10(18)8-14-11(2)13-7-6-12(17(3,4)5)9-15(13)20-16(14)19;1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12/h6-7,9H,8H2,1-5H3;5-8H,1-4H3.
What are the key properties of 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one?
7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one has a molecular weight of 488.62 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one is sourced from PubChem (CID 167705417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).