5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene

C16H19Br — CID 169095921

IUPAC5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCC1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H19Br/c1-2-3-11-16(17)12-9-15(10-13-16)14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3
InChIKeyGLSIVDIIMUOACK-UHFFFAOYSA-N
MW291.23 g/mol
LogP5.35
Rot. Bonds4

About 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene

5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene (PubChem CID 169095921) has the molecular formula C16H19Br and a molecular weight of 291.23 g/mol. Its IUPAC name is 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
PubChem CID169095921
Molecular FormulaC16H19Br
Molecular Weight291.23 g/mol
Exact Mass290.07
IUPAC Name5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCC1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H19Br/c1-2-3-11-16(17)12-9-15(10-13-16)14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3
InChIKeyGLSIVDIIMUOACK-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.23
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
CID 175269235
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 174275169

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene (CID 169095921) is 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene is CCCCC1(Br)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene?
The InChIKey is GLSIVDIIMUOACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br/c1-2-3-11-16(17)12-9-15(10-13-16)14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3.
What are the key properties of 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene?
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene has a molecular weight of 291.23 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 169095921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).