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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Related Compounds

N,2-dimethyl-6-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43537155
2-ethyl-N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 64661216
2-ethyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 64661215
6-hydroxy-2-(2,4,4-trimethylpentan-2-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 87388233
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 43512363
6-(1-amino-2-methylpropan-2-yl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 115259686
6-hydroxy-9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide
CID 139761145
6-chloro-2-methyl-1-benzofuran-3-one
CID 19384688
[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
CID 89155984
7-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 116994977
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503

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).