4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one

C15H18O2 — CID 54476999

IUPAC4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(C)c(C)c(C)c2c1OCC2
InChIInChI=1S/C15H18O2/c1-9(16)5-6-13-11(3)10(2)12(4)14-7-8-17-15(13)14/h5-6H,7-8H2,1-4H3
InChIKeyXMHDPWSXLZLBEO-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.15
Rot. Bonds2

About 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one

4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one (PubChem CID 54476999) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
PubChem CID54476999
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(C)c(C)c(C)c2c1OCC2
InChIInChI=1S/C15H18O2/c1-9(16)5-6-13-11(3)10(2)12(4)14-7-8-17-15(13)14/h5-6H,7-8H2,1-4H3
InChIKeyXMHDPWSXLZLBEO-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The IUPAC name of 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one (CID 54476999) is 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The canonical SMILES for 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one is CC(=O)C=Cc1c(C)c(C)c(C)c2c1OCC2.
What is the InChIKey of 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The InChIKey is XMHDPWSXLZLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-9(16)5-6-13-11(3)10(2)12(4)14-7-8-17-15(13)14/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6-trimethyl-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one is sourced from PubChem (CID 54476999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).