1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene

C27H47Br — CID 153349728

IUPAC1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
SMILESCC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C27H47Br/c1-23(2,3)17-22(21-15-13-20(18-28)14-16-21)27(11,12)26(9,10)19-25(7,8)24(4,5)6/h13-16,22H,17-19H2,1-12H3
InChIKeyUFCJDZNJHIXRFG-UHFFFAOYSA-N
MW451.58 g/mol
LogP9.62
Rot. Bonds7

About 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene

1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene (PubChem CID 153349728) has the molecular formula C27H47Br and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
PubChem CID153349728
Molecular FormulaC27H47Br
Molecular Weight451.58 g/mol
Exact Mass450.29
IUPAC Name1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
SMILESCC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C27H47Br/c1-23(2,3)17-22(21-15-13-20(18-28)14-16-21)27(11,12)26(9,10)19-25(7,8)24(4,5)6/h13-16,22H,17-19H2,1-12H3
InChIKeyUFCJDZNJHIXRFG-UHFFFAOYSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
CID 153349722
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
CID 156793058
methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
CID 89249779
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
CID 153349721
1-(bromomethyl)-4-fluorobenzene;2,2-difluoropropane
CID 160651614
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate
CID 171508495
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene (CID 153349728) is 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene is CC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene?
The InChIKey is UFCJDZNJHIXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47Br/c1-23(2,3)17-22(21-15-13-20(18-28)14-16-21)27(11,12)26(9,10)19-25(7,8)24(4,5)6/h13-16,22H,17-19H2,1-12H3.
What are the key properties of 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene?
1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene has a molecular weight of 451.58 g/mol, XLogP of 9.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene is sourced from PubChem (CID 153349728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).