5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C16H24O3 — CID 151356919

IUPAC5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)CC1=C(CC(C)C)CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C16H24O3/c1-9(2)5-11-7-13-14(16(18)19-15(13)17)8-12(11)6-10(3)4/h9-10,13-14H,5-8H2,1-4H3
InChIKeyONQXIZNMAKBMCI-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.48
Rot. Bonds4

About 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 151356919) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID151356919
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)CC1=C(CC(C)C)CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C16H24O3/c1-9(2)5-11-7-13-14(16(18)19-15(13)17)8-12(11)6-10(3)4/h9-10,13-14H,5-8H2,1-4H3
InChIKeyONQXIZNMAKBMCI-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.48
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 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 151356919) is 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)CC1=C(CC(C)C)CC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is ONQXIZNMAKBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)5-11-7-13-14(16(18)19-15(13)17)8-12(11)6-10(3)4/h9-10,13-14H,5-8H2,1-4H3.
What are the key properties of 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 264.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 151356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).