2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene

C21H36 — CID 90806094

IUPAC2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
SMILESCC(C(C)(C)C)C(C)(C)C(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H36/c1-16(20(5,6)7)21(8,9)18(15-19(2,3)4)17-13-11-10-12-14-17/h10-14,16,18H,15H2,1-9H3
InChIKeyZTIDTFQKYMOMLQ-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.91
Rot. Bonds4

About 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene

2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene (PubChem CID 90806094) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene.

Molecular Properties

Compound Name2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
PubChem CID90806094
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
SMILESCC(C(C)(C)C)C(C)(C)C(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H36/c1-16(20(5,6)7)21(8,9)18(15-19(2,3)4)17-13-11-10-12-14-17/h10-14,16,18H,15H2,1-9H3
InChIKeyZTIDTFQKYMOMLQ-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
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
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
N,2,5,5,6-pentamethyl-4-phenylheptan-2-amine
CID 163630687
oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
CID 144685019
2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 143754679
(3,3-dimethyl-1-phenylbutyl)silane
CID 173451973
5-(2,2,4,4,5,5,8,8-octamethyl-6-phenylnonan-3-yl)-2H-tetrazole
CID 177188975
2,2,4,5,5-pentamethylhexan-3-ylbenzene
CID 123822213
2,2,5,5-tetramethyloctan-3-ylbenzene
CID 144612557
N-tert-butyl-4,4-dimethyl-2-phenylpentan-1-amine
CID 81023928

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene?
The IUPAC name of 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene (CID 90806094) is 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene.
What is the SMILES notation for 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene?
The canonical SMILES for 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene is CC(C(C)(C)C)C(C)(C)C(CC(C)(C)C)c1ccccc1.
What is the InChIKey of 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene?
The InChIKey is ZTIDTFQKYMOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-16(20(5,6)7)21(8,9)18(15-19(2,3)4)17-13-11-10-12-14-17/h10-14,16,18H,15H2,1-9H3.
What are the key properties of 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene?
2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene has a molecular weight of 288.52 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene is sourced from PubChem (CID 90806094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).