[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene

C21H36O2 — CID 163872715

IUPAC[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene
SMILESCCC(c1ccccc1)C(C)(C)CC(C(OC)OC)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-9-17(16-13-11-10-12-14-16)21(5,6)15-18(20(2,3)4)19(22-7)23-8/h10-14,17-19H,9,15H2,1-8H3
InChIKeyPMFXRQIKQWYUMX-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.88
Rot. Bonds8

About [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene

[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene (PubChem CID 163872715) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene.

Molecular Properties

Compound Name[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene
PubChem CID163872715
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene
SMILESCCC(c1ccccc1)C(C)(C)CC(C(OC)OC)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-9-17(16-13-11-10-12-14-16)21(5,6)15-18(20(2,3)4)19(22-7)23-8/h10-14,17-19H,9,15H2,1-8H3
InChIKeyPMFXRQIKQWYUMX-UHFFFAOYSA-N
XLogP5.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-1-phenylpentan-3-yl)benzene
CID 90849457
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
(4-ethenyl-4-methyl-5-phenylheptan-3-yl)benzene
CID 139239654
1,1,2-triphenylbutylphosphane
CID 19027387
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
CID 155261627
2,2,5,5-tetramethyloctan-3-ylbenzene
CID 144612557
2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
CID 90806094
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
[1-(3,3-dimethyl-1-phenylbutyl)peroxy-3,3-dimethylbutyl]benzene
CID 149433737
4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
CID 174807736

Frequently Asked Questions

What is the IUPAC name of [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene?
The IUPAC name of [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene (CID 163872715) is [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene.
What is the SMILES notation for [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene?
The canonical SMILES for [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene is CCC(c1ccccc1)C(C)(C)CC(C(OC)OC)C(C)(C)C.
What is the InChIKey of [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene?
The InChIKey is PMFXRQIKQWYUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-9-17(16-13-11-10-12-14-16)21(5,6)15-18(20(2,3)4)19(22-7)23-8/h10-14,17-19H,9,15H2,1-8H3.
What are the key properties of [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene?
[6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene has a molecular weight of 320.52 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethoxymethyl)-4,4,7,7-tetramethyloctan-3-yl]benzene is sourced from PubChem (CID 163872715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).