4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione

C14H16O3 — CID 91228126

IUPAC4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione
SMILESCc1c(C)c2c(c(C(C)C)c1C)C(=O)OC2=O
InChIInChI=1S/C14H16O3/c1-6(2)10-8(4)7(3)9(5)11-12(10)14(16)17-13(11)15/h6H,1-5H3
InChIKeyJHPFDCMKPFRMHY-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.05
Rot. Bonds1

About 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione

4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione (PubChem CID 91228126) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione
PubChem CID91228126
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione
SMILESCc1c(C)c2c(c(C(C)C)c1C)C(=O)OC2=O
InChIInChI=1S/C14H16O3/c1-6(2)10-8(4)7(3)9(5)11-12(10)14(16)17-13(11)15/h6H,1-5H3
InChIKeyJHPFDCMKPFRMHY-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione (CID 91228126) is 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione is Cc1c(C)c2c(c(C(C)C)c1C)C(=O)OC2=O.
What is the InChIKey of 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione?
The InChIKey is JHPFDCMKPFRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-6(2)10-8(4)7(3)9(5)11-12(10)14(16)17-13(11)15/h6H,1-5H3.
What are the key properties of 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione?
4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione is sourced from PubChem (CID 91228126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).