2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one

C14H18O3 — CID 23465807

IUPAC2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCC(C)C1CC(=O)c2ccc(OC)cc2O1
InChIInChI=1S/C14H18O3/c1-4-9(2)13-8-12(15)11-6-5-10(16-3)7-14(11)17-13/h5-7,9,13H,4,8H2,1-3H3
InChIKeyKFMBADBCSGXYBR-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.08
Rot. Bonds3

About 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one

2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 23465807) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID23465807
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCC(C)C1CC(=O)c2ccc(OC)cc2O1
InChIInChI=1S/C14H18O3/c1-4-9(2)13-8-12(15)11-6-5-10(16-3)7-14(11)17-13/h5-7,9,13H,4,8H2,1-3H3
InChIKeyKFMBADBCSGXYBR-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one (CID 23465807) is 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one is CCC(C)C1CC(=O)c2ccc(OC)cc2O1.
What is the InChIKey of 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is KFMBADBCSGXYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-9(2)13-8-12(15)11-6-5-10(16-3)7-14(11)17-13/h5-7,9,13H,4,8H2,1-3H3.
What are the key properties of 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one?
2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 234.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23465807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).