2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one

C16H20O3 — CID 15609641

IUPAC2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C16H20O3/c1-11(2)7-8-18-12-5-6-13-14(17)10-16(3,4)19-15(13)9-12/h5-7,9H,8,10H2,1-4H3
InChIKeyMQMNKVJJOIHSTC-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.78
Rot. Bonds3

About 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one

2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one (PubChem CID 15609641) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
PubChem CID15609641
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C16H20O3/c1-11(2)7-8-18-12-5-6-13-14(17)10-16(3,4)19-15(13)9-12/h5-7,9H,8,10H2,1-4H3
InChIKeyMQMNKVJJOIHSTC-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one (CID 15609641) is 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one is CC(C)=CCOc1ccc2c(c1)OC(C)(C)CC2=O.
What is the InChIKey of 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one?
The InChIKey is MQMNKVJJOIHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)7-8-18-12-5-6-13-14(17)10-16(3,4)19-15(13)9-12/h5-7,9H,8,10H2,1-4H3.
What are the key properties of 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one?
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one has a molecular weight of 260.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one is sourced from PubChem (CID 15609641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).