2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one

C13H18O2 — CID 11435691

IUPAC2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C1(C)CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C13H18O2/c1-8(2)13(4)7-10-11(14)5-9(3)6-12(10)15-13/h9H,1,5-7H2,2-4H3
InChIKeyGHRZMDQNLUZMOL-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds1

About 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one

2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 11435691) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID11435691
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C1(C)CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C13H18O2/c1-8(2)13(4)7-10-11(14)5-9(3)6-12(10)15-13/h9H,1,5-7H2,2-4H3
InChIKeyGHRZMDQNLUZMOL-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
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 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 11435691) is 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one is C=C(C)C1(C)CC2=C(CC(C)CC2=O)O1.
What is the InChIKey of 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is GHRZMDQNLUZMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)13(4)7-10-11(14)5-9(3)6-12(10)15-13/h9H,1,5-7H2,2-4H3.
What are the key properties of 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 206.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 11435691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).