1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene

C18H23Br — CID 19005410

IUPAC1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
SMILESCCCCCCC1C=CC(c2ccc(Br)cc2)=CC1
InChIInChI=1S/C18H23Br/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7,9-15H,2-6,8H2,1H3
InChIKeyAMFCYZQFOKYNJV-UHFFFAOYSA-N
MW319.29 g/mol
LogP6.38
Rot. Bonds6

About 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene

1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene (PubChem CID 19005410) has the molecular formula C18H23Br and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
PubChem CID19005410
Molecular FormulaC18H23Br
Molecular Weight319.29 g/mol
Exact Mass318.10
IUPAC Name1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
SMILESCCCCCCC1C=CC(c2ccc(Br)cc2)=CC1
InChIInChI=1S/C18H23Br/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7,9-15H,2-6,8H2,1H3
InChIKeyAMFCYZQFOKYNJV-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.29
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene?
The IUPAC name of 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene (CID 19005410) is 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene.
What is the SMILES notation for 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene?
The canonical SMILES for 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene is CCCCCCC1C=CC(c2ccc(Br)cc2)=CC1.
What is the InChIKey of 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene?
The InChIKey is AMFCYZQFOKYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Br/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7,9-15H,2-6,8H2,1H3.
What are the key properties of 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene?
1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene has a molecular weight of 319.29 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene is sourced from PubChem (CID 19005410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).