2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one

C18H26O2 — CID 10333575

IUPAC2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCC1=CCC(C2(C)CC3=C(CC(C)(C)CC3=O)O2)CC1
InChIInChI=1S/C18H26O2/c1-12-5-7-13(8-6-12)18(4)9-14-15(19)10-17(2,3)11-16(14)20-18/h5,13H,6-11H2,1-4H3
InChIKeyFFKOROLAQTVYOI-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.55
Rot. Bonds1

About 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one

2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one (PubChem CID 10333575) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one
PubChem CID10333575
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCC1=CCC(C2(C)CC3=C(CC(C)(C)CC3=O)O2)CC1
InChIInChI=1S/C18H26O2/c1-12-5-7-13(8-6-12)18(4)9-14-15(19)10-17(2,3)11-16(14)20-18/h5,13H,6-11H2,1-4H3
InChIKeyFFKOROLAQTVYOI-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.55
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 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one?
The IUPAC name of 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one (CID 10333575) is 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one.
What is the SMILES notation for 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one?
The canonical SMILES for 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one is CC1=CCC(C2(C)CC3=C(CC(C)(C)CC3=O)O2)CC1.
What is the InChIKey of 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one?
The InChIKey is FFKOROLAQTVYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12-5-7-13(8-6-12)18(4)9-14-15(19)10-17(2,3)11-16(14)20-18/h5,13H,6-11H2,1-4H3.
What are the key properties of 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one?
2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one has a molecular weight of 274.40 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one is sourced from PubChem (CID 10333575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).