1-bromododecan-2-ylbenzene

C18H29Br — CID 66043461

IUPAC1-bromododecan-2-ylbenzene
SMILESCCCCCCCCCCC(CBr)c1ccccc1
InChIInChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-10-15-18(16-19)17-13-11-9-12-14-17/h9,11-14,18H,2-8,10,15-16H2,1H3
InChIKeyLTCUNXDKPHXARL-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.70
Rot. Bonds11

About 1-bromododecan-2-ylbenzene

1-bromododecan-2-ylbenzene (PubChem CID 66043461) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-bromododecan-2-ylbenzene.

Molecular Properties

Compound Name1-bromododecan-2-ylbenzene
PubChem CID66043461
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-bromododecan-2-ylbenzene
SMILESCCCCCCCCCCC(CBr)c1ccccc1
InChIInChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-10-15-18(16-19)17-13-11-9-12-14-17/h9,11-14,18H,2-8,10,15-16H2,1H3
InChIKeyLTCUNXDKPHXARL-UHFFFAOYSA-N
XLogP6.70
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 ≤ 56.70
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

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Frequently Asked Questions

What is the IUPAC name of 1-bromododecan-2-ylbenzene?
The IUPAC name of 1-bromododecan-2-ylbenzene (CID 66043461) is 1-bromododecan-2-ylbenzene.
What is the SMILES notation for 1-bromododecan-2-ylbenzene?
The canonical SMILES for 1-bromododecan-2-ylbenzene is CCCCCCCCCCC(CBr)c1ccccc1.
What is the InChIKey of 1-bromododecan-2-ylbenzene?
The InChIKey is LTCUNXDKPHXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-10-15-18(16-19)17-13-11-9-12-14-17/h9,11-14,18H,2-8,10,15-16H2,1H3.
What are the key properties of 1-bromododecan-2-ylbenzene?
1-bromododecan-2-ylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromododecan-2-ylbenzene is sourced from PubChem (CID 66043461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).