[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate

C20H32O2 — CID 139458961

IUPAC[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate
SMILESCc1cccc(C)c1C(C)(C)CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H32O2/c1-14-11-10-12-15(2)16(14)19(6,7)13-20(8,9)22-17(21)18(3,4)5/h10-12H,13H2,1-9H3
InChIKeyGGSOBSBJOVWNGO-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.34
Rot. Bonds4

About [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate

[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate (PubChem CID 139458961) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate
PubChem CID139458961
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate
SMILESCc1cccc(C)c1C(C)(C)CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H32O2/c1-14-11-10-12-15(2)16(14)19(6,7)13-20(8,9)22-17(21)18(3,4)5/h10-12H,13H2,1-9H3
InChIKeyGGSOBSBJOVWNGO-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517200
[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 170949266
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
2-(2-methoxy-6-methylphenyl)propan-2-yl acetate
CID 142944193
[4-(4-bromo-3-methylphenyl)-2,4-dimethylpentan-2-yl] carbamate
CID 150894997
2,2-bis(2,6-dimethylphenyl)propane-1,3-diol
CID 23292671
2-(2,6-dimethylphenyl)-2,2-difluoroacetic acid
CID 91654271
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170903881
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
1-(2,3-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023156
acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
CID 54419247
[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
CID 147800278

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate (CID 139458961) is [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate is Cc1cccc(C)c1C(C)(C)CC(C)(C)OC(=O)C(C)(C)C.
What is the InChIKey of [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is GGSOBSBJOVWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-14-11-10-12-15(2)16(14)19(6,7)13-20(8,9)22-17(21)18(3,4)5/h10-12H,13H2,1-9H3.
What are the key properties of [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate?
[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 304.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139458961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).