1-bromo-4-dodecylbenzene

C18H29Br — CID 15120506

IUPAC1-bromo-4-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12H2,1H3
InChIKeyRFFMRBISTZHCNY-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.91
Rot. Bonds11

About 1-bromo-4-dodecylbenzene

1-bromo-4-dodecylbenzene (PubChem CID 15120506) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-bromo-4-dodecylbenzene.

Molecular Properties

Compound Name1-bromo-4-dodecylbenzene
PubChem CID15120506
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-bromo-4-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12H2,1H3
InChIKeyRFFMRBISTZHCNY-UHFFFAOYSA-N
XLogP6.91
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 ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
1-butyl-4-nonylbenzene
CID 59545302
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1-methyl-4-octylbenzene
CID 11052746
1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
CID 159548362

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-dodecylbenzene?
The IUPAC name of 1-bromo-4-dodecylbenzene (CID 15120506) is 1-bromo-4-dodecylbenzene.
What is the SMILES notation for 1-bromo-4-dodecylbenzene?
The canonical SMILES for 1-bromo-4-dodecylbenzene is CCCCCCCCCCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-dodecylbenzene?
The InChIKey is RFFMRBISTZHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12H2,1H3.
What are the key properties of 1-bromo-4-dodecylbenzene?
1-bromo-4-dodecylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-dodecylbenzene is sourced from PubChem (CID 15120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).