2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one

C17H22O3 — CID 23465793

IUPAC2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1CC(C)C
InChIInChI=1S/C17H22O3/c1-11(2)10-16-14(9-8-12(3)18)17(19)13-6-4-5-7-15(13)20-16/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyUAMRUPNIOYTERT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds5

About 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one

2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one (PubChem CID 23465793) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
PubChem CID23465793
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1CC(C)C
InChIInChI=1S/C17H22O3/c1-11(2)10-16-14(9-8-12(3)18)17(19)13-6-4-5-7-15(13)20-16/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyUAMRUPNIOYTERT-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one (CID 23465793) is 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one is CC(=O)CCC1C(=O)c2ccccc2OC1CC(C)C.
What is the InChIKey of 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The InChIKey is UAMRUPNIOYTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11(2)10-16-14(9-8-12(3)18)17(19)13-6-4-5-7-15(13)20-16/h4-7,11,14,16H,8-10H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one has a molecular weight of 274.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23465793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).