2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one

C17H24O2 — CID 63398771

IUPAC2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one
SMILESCC1Oc2ccc(C(C)(C)CC(C)(C)C)cc2C1=O
InChIInChI=1S/C17H24O2/c1-11-15(18)13-9-12(7-8-14(13)19-11)17(5,6)10-16(2,3)4/h7-9,11H,10H2,1-6H3
InChIKeyAHPCGYPPEOUSJS-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.36
Rot. Bonds2

About 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one

2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one (PubChem CID 63398771) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one
PubChem CID63398771
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one
SMILESCC1Oc2ccc(C(C)(C)CC(C)(C)C)cc2C1=O
InChIInChI=1S/C17H24O2/c1-11-15(18)13-9-12(7-8-14(13)19-11)17(5,6)10-16(2,3)4/h7-9,11H,10H2,1-6H3
InChIKeyAHPCGYPPEOUSJS-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one?
The IUPAC name of 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one (CID 63398771) is 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one.
What is the SMILES notation for 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one?
The canonical SMILES for 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one is CC1Oc2ccc(C(C)(C)CC(C)(C)C)cc2C1=O.
What is the InChIKey of 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one?
The InChIKey is AHPCGYPPEOUSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-11-15(18)13-9-12(7-8-14(13)19-11)17(5,6)10-16(2,3)4/h7-9,11H,10H2,1-6H3.
What are the key properties of 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one?
2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one has a molecular weight of 260.38 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one is sourced from PubChem (CID 63398771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).