1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one

C13H20O2 — CID 539564

IUPAC1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one
SMILESCC(=O)CC1OCC2=C1C(C)(C)CCC2
InChIInChI=1S/C13H20O2/c1-9(14)7-11-12-10(8-15-11)5-4-6-13(12,2)3/h11H,4-8H2,1-3H3
InChIKeyZCMGOATVUVUOTR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds2

About 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one

1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one (PubChem CID 539564) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one
PubChem CID539564
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one
SMILESCC(=O)CC1OCC2=C1C(C)(C)CCC2
InChIInChI=1S/C13H20O2/c1-9(14)7-11-12-10(8-15-11)5-4-6-13(12,2)3/h11H,4-8H2,1-3H3
InChIKeyZCMGOATVUVUOTR-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one?
The IUPAC name of 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one (CID 539564) is 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one.
What is the SMILES notation for 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one?
The canonical SMILES for 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one is CC(=O)CC1OCC2=C1C(C)(C)CCC2.
What is the InChIKey of 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one?
The InChIKey is ZCMGOATVUVUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)7-11-12-10(8-15-11)5-4-6-13(12,2)3/h11H,4-8H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one?
1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-1-yl)propan-2-one is sourced from PubChem (CID 539564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).