[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate

C26H34O3 — CID 174966482

IUPAC[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)c1c(C)cccc1C)C(C)CC(C)(C)C
InChIInChI=1S/C26H34O3/c1-16-11-9-12-17(2)21(16)23(27)24(20(5)15-26(6,7)8)29-25(28)22-18(3)13-10-14-19(22)4/h9-14,20,24H,15H2,1-8H3
InChIKeyDNDQOGPWAVRFMK-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.40
Rot. Bonds6

About [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate

[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate (PubChem CID 174966482) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate
PubChem CID174966482
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)c1c(C)cccc1C)C(C)CC(C)(C)C
InChIInChI=1S/C26H34O3/c1-16-11-9-12-17(2)21(16)23(27)24(20(5)15-26(6,7)8)29-25(28)22-18(3)13-10-14-19(22)4/h9-14,20,24H,15H2,1-8H3
InChIKeyDNDQOGPWAVRFMK-UHFFFAOYSA-N
XLogP6.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate with MolForge

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Related Compounds

1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one
CID 174476907
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082
ethyl 2,6-dimethylbenzoate
CID 520807
propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
CID 150068549
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
CID 69125695
(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
CID 135339120
3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
CID 54078867
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate?
The IUPAC name of [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate (CID 174966482) is [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate.
What is the SMILES notation for [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate?
The canonical SMILES for [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OC(C(=O)c1c(C)cccc1C)C(C)CC(C)(C)C.
What is the InChIKey of [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate?
The InChIKey is DNDQOGPWAVRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-16-11-9-12-17(2)21(16)23(27)24(20(5)15-26(6,7)8)29-25(28)22-18(3)13-10-14-19(22)4/h9-14,20,24H,15H2,1-8H3.
What are the key properties of [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate?
[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate has a molecular weight of 394.56 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate is sourced from PubChem (CID 174966482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).