1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene

C26H40 — CID 54675218

IUPAC1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene
SMILESCCCCCCC1=CC(CCCC)=C(CCCC)C(c2ccccc2)C1
InChIInChI=1S/C26H40/c1-4-7-10-12-15-22-20-24(16-8-5-2)25(19-9-6-3)26(21-22)23-17-13-11-14-18-23/h11,13-14,17-18,20,26H,4-10,12,15-16,19,21H2,1-3H3
InChIKeyMNLFKJOTHYDGSX-UHFFFAOYSA-N
MW352.61 g/mol
LogP8.75
Rot. Bonds12

About 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene

1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene (PubChem CID 54675218) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene
PubChem CID54675218
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene
SMILESCCCCCCC1=CC(CCCC)=C(CCCC)C(c2ccccc2)C1
InChIInChI=1S/C26H40/c1-4-7-10-12-15-22-20-24(16-8-5-2)25(19-9-6-3)26(21-22)23-17-13-11-14-18-23/h11,13-14,17-18,20,26H,4-10,12,15-16,19,21H2,1-3H3
InChIKeyMNLFKJOTHYDGSX-UHFFFAOYSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.75
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

(3-hexylcyclohex-2-en-1-yl)benzene
CID 100958783
dimethyl-(3-octylcyclobut-2-en-1-yl)-phenylsilane
CID 101095441
(4-octylphenyl)-phenyliodanium
CID 16696664
(3-butylcyclopent-2-en-1-yl)benzene
CID 13199080
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene
CID 18798401
(2-dodecylphenyl)-phenyliodanium
CID 71346561

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene?
The IUPAC name of 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene (CID 54675218) is 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene is CCCCCCC1=CC(CCCC)=C(CCCC)C(c2ccccc2)C1.
What is the InChIKey of 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene?
The InChIKey is MNLFKJOTHYDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40/c1-4-7-10-12-15-22-20-24(16-8-5-2)25(19-9-6-3)26(21-22)23-17-13-11-14-18-23/h11,13-14,17-18,20,26H,4-10,12,15-16,19,21H2,1-3H3.
What are the key properties of 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene?
1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene has a molecular weight of 352.61 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 54675218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).