7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one

C17H22O2 — CID 91500291

IUPAC7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one
SMILESCCc1ccc2c(C)c(C(C)C(C)C)c(=O)oc2c1
InChIInChI=1S/C17H22O2/c1-6-13-7-8-14-12(5)16(11(4)10(2)3)17(18)19-15(14)9-13/h7-11H,6H2,1-5H3
InChIKeySZULQMXMYVRSLL-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.42
Rot. Bonds3

About 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one

7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one (PubChem CID 91500291) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one
PubChem CID91500291
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one
SMILESCCc1ccc2c(C)c(C(C)C(C)C)c(=O)oc2c1
InChIInChI=1S/C17H22O2/c1-6-13-7-8-14-12(5)16(11(4)10(2)3)17(18)19-15(14)9-13/h7-11H,6H2,1-5H3
InChIKeySZULQMXMYVRSLL-UHFFFAOYSA-N
XLogP4.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one?
The IUPAC name of 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one (CID 91500291) is 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one.
What is the SMILES notation for 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one?
The canonical SMILES for 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one is CCc1ccc2c(C)c(C(C)C(C)C)c(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one?
The InChIKey is SZULQMXMYVRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-6-13-7-8-14-12(5)16(11(4)10(2)3)17(18)19-15(14)9-13/h7-11H,6H2,1-5H3.
What are the key properties of 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one?
7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one has a molecular weight of 258.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one is sourced from PubChem (CID 91500291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).