5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C20H30O3 — CID 138726218

IUPAC5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC/C(=C\CCC(C)(C)C1=CCC2C(=O)OC(=O)C2C1)C(C)(C)C
InChIInChI=1S/C20H30O3/c1-13(19(2,3)4)8-7-11-20(5,6)14-9-10-15-16(12-14)18(22)23-17(15)21/h8-9,15-16H,7,10-12H2,1-6H3/b13-8+
InChIKeyBGWFGDUHWZOWRW-MDWZMJQESA-N
MW318.46 g/mol
LogP4.82
Rot. Bonds4

About 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 138726218) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID138726218
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC/C(=C\CCC(C)(C)C1=CCC2C(=O)OC(=O)C2C1)C(C)(C)C
InChIInChI=1S/C20H30O3/c1-13(19(2,3)4)8-7-11-20(5,6)14-9-10-15-16(12-14)18(22)23-17(15)21/h8-9,15-16H,7,10-12H2,1-6H3/b13-8+
InChIKeyBGWFGDUHWZOWRW-MDWZMJQESA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 138726218) is 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is C/C(=C\CCC(C)(C)C1=CCC2C(=O)OC(=O)C2C1)C(C)(C)C.
What is the InChIKey of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is BGWFGDUHWZOWRW-MDWZMJQESA-N. The full InChI is InChI=1S/C20H30O3/c1-13(19(2,3)4)8-7-11-20(5,6)14-9-10-15-16(12-14)18(22)23-17(15)21/h8-9,15-16H,7,10-12H2,1-6H3/b13-8+.
What are the key properties of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 318.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 138726218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).