4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one

C15H20O2 — CID 102484147

IUPAC4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@]1(C)CCCc2ccoc21
InChIInChI=1S/C15H20O2/c1-11(2)9-13(16)10-15(3)7-4-5-12-6-8-17-14(12)15/h6,8-9H,4-5,7,10H2,1-3H3/t15-/m1/s1
InChIKeyJYLMRMOUDBJDJU-OAHLLOKOSA-N
MW232.32 g/mol
LogP3.80
Rot. Bonds3

About 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one

4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one (PubChem CID 102484147) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
PubChem CID102484147
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@]1(C)CCCc2ccoc21
InChIInChI=1S/C15H20O2/c1-11(2)9-13(16)10-15(3)7-4-5-12-6-8-17-14(12)15/h6,8-9H,4-5,7,10H2,1-3H3/t15-/m1/s1
InChIKeyJYLMRMOUDBJDJU-OAHLLOKOSA-N
XLogP3.80
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.80
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-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one?
The IUPAC name of 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one (CID 102484147) is 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one is CC(C)=CC(=O)C[C@@]1(C)CCCc2ccoc21.
What is the InChIKey of 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one?
The InChIKey is JYLMRMOUDBJDJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(2)9-13(16)10-15(3)7-4-5-12-6-8-17-14(12)15/h6,8-9H,4-5,7,10H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one?
4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one is sourced from PubChem (CID 102484147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).