1-(8-bromooctyl)-2-butylbenzene

C18H29Br — CID 18786581

IUPAC1-(8-bromooctyl)-2-butylbenzene
SMILESCCCCc1ccccc1CCCCCCCCBr
InChIInChI=1S/C18H29Br/c1-2-3-12-17-14-9-10-15-18(17)13-8-6-4-5-7-11-16-19/h9-10,14-15H,2-8,11-13,16H2,1H3
InChIKeyNHTZFHLXUGOEHN-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.31
Rot. Bonds11

About 1-(8-bromooctyl)-2-butylbenzene

1-(8-bromooctyl)-2-butylbenzene (PubChem CID 18786581) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(8-bromooctyl)-2-butylbenzene.

Molecular Properties

Compound Name1-(8-bromooctyl)-2-butylbenzene
PubChem CID18786581
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-(8-bromooctyl)-2-butylbenzene
SMILESCCCCc1ccccc1CCCCCCCCBr
InChIInChI=1S/C18H29Br/c1-2-3-12-17-14-9-10-15-18(17)13-8-6-4-5-7-11-16-19/h9-10,14-15H,2-8,11-13,16H2,1H3
InChIKeyNHTZFHLXUGOEHN-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
CID 159940559
CID 159940559
1-(bromomethyl)-2-pentylbenzene
CID 19779718
1-ethyl-2-henicosylbenzene
CID 141174443
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
1,2-didecylbenzene;phosphonous acid
CID 70526437
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctyl)-2-butylbenzene?
The IUPAC name of 1-(8-bromooctyl)-2-butylbenzene (CID 18786581) is 1-(8-bromooctyl)-2-butylbenzene.
What is the SMILES notation for 1-(8-bromooctyl)-2-butylbenzene?
The canonical SMILES for 1-(8-bromooctyl)-2-butylbenzene is CCCCc1ccccc1CCCCCCCCBr.
What is the InChIKey of 1-(8-bromooctyl)-2-butylbenzene?
The InChIKey is NHTZFHLXUGOEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-2-3-12-17-14-9-10-15-18(17)13-8-6-4-5-7-11-16-19/h9-10,14-15H,2-8,11-13,16H2,1H3.
What are the key properties of 1-(8-bromooctyl)-2-butylbenzene?
1-(8-bromooctyl)-2-butylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctyl)-2-butylbenzene is sourced from PubChem (CID 18786581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).