1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene

C19H31Br — CID 63437954

IUPAC1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene
SMILESCCCCC(CC)C(Br)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H31Br/c1-8-10-11-17(9-2)19(20)18-15(6)13(4)12(3)14(5)16(18)7/h17,19H,8-11H2,1-7H3
InChIKeyNHFYCYBAIQSIJP-UHFFFAOYSA-N
MW339.36 g/mol
LogP6.88
Rot. Bonds6

About 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene

1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene (PubChem CID 63437954) has the molecular formula C19H31Br and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene
PubChem CID63437954
Molecular FormulaC19H31Br
Molecular Weight339.36 g/mol
Exact Mass338.16
IUPAC Name1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene
SMILESCCCCC(CC)C(Br)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H31Br/c1-8-10-11-17(9-2)19(20)18-15(6)13(4)12(3)14(5)16(18)7/h17,19H,8-11H2,1-7H3
InChIKeyNHFYCYBAIQSIJP-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 56.88
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-(1-bromopentyl)-2,3,4,5,6-pentamethylbenzene
CID 63438210
3-(dibromomethyl)heptane
CID 87164380
5,7-diethylundecan-6-ol
CID 89253066
4,5-diethylnonane
CID 21188862
2-bromo-5-(1-bromo-2-ethylhexyl)thiophene
CID 63443930
5,6-diethyldodecane
CID 90761715
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
5-butyl-6-ethyldodecane
CID 529932
N,2-diethyl-1-(2,4,6-trimethylphenyl)hexan-1-amine
CID 43491112
9,10-diethyloctadecane
CID 530164
3-(1-bromo-2-ethylhexyl)-1-benzothiophene
CID 63441043
1-(2,3,4,5,6-pentamethylphenyl)nonan-1-ol
CID 65426941

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene (CID 63437954) is 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene is CCCCC(CC)C(Br)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene?
The InChIKey is NHFYCYBAIQSIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Br/c1-8-10-11-17(9-2)19(20)18-15(6)13(4)12(3)14(5)16(18)7/h17,19H,8-11H2,1-7H3.
What are the key properties of 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene?
1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene has a molecular weight of 339.36 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-ethylhexyl)-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63437954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).