1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene

C20H31BrO — CID 30576

IUPAC1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31BrO/c1-2-3-4-8-15-22-20(16-21)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h11-14,17,20H,2-10,15-16H2,1H3
InChIKeyGIGMFWUAGKVVPT-UHFFFAOYSA-N
MW367.37 g/mol
LogP6.77
Rot. Bonds9

About 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene

1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene (PubChem CID 30576) has the molecular formula C20H31BrO and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene
PubChem CID30576
Molecular FormulaC20H31BrO
Molecular Weight367.37 g/mol
Exact Mass366.16
IUPAC Name1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31BrO/c1-2-3-4-8-15-22-20(16-21)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h11-14,17,20H,2-10,15-16H2,1H3
InChIKeyGIGMFWUAGKVVPT-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-phenylethyl) ether
CID 62342
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
Diphenylmethyl propyl ether
CID 4651659
4-(2-Methylpropyl)benzyl propyl ether
CID 122553315
p-Phenylstyrene oxide
CID 147632
Furan, 2,5-diphenyl-tetrahydro-
CID 576417
Ether, alpha-(bromomethyl)benzyl propyl
CID 40556
1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
CID 3066125
2-(Bromomethyl)-2-phenyloxolane
CID 85947693

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene?
The IUPAC name of 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene (CID 30576) is 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene.
What is the SMILES notation for 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene?
The canonical SMILES for 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene is CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene?
The InChIKey is GIGMFWUAGKVVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO/c1-2-3-4-8-15-22-20(16-21)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h11-14,17,20H,2-10,15-16H2,1H3.
What are the key properties of 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene?
1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene has a molecular weight of 367.37 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene is sourced from PubChem (CID 30576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).