4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene

C29H42 — CID 162428601

IUPAC4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC)cc3CC)cc2)CC1
InChIInChI=1S/C29H42/c1-4-7-9-11-23-12-15-26(16-13-23)27-17-19-28(20-18-27)29-21-14-24(10-8-5-2)22-25(29)6-3/h14,17-23,26H,4-13,15-16H2,1-3H3
InChIKeyBIJKLAGWEXZIQR-UHFFFAOYSA-N
MW390.66 g/mol
LogP9.11
Rot. Bonds10

About 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene

4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 162428601) has the molecular formula C29H42 and a molecular weight of 390.66 g/mol. Its IUPAC name is 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID162428601
Molecular FormulaC29H42
Molecular Weight390.66 g/mol
Exact Mass390.33
IUPAC Name4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC)cc3CC)cc2)CC1
InChIInChI=1S/C29H42/c1-4-7-9-11-23-12-15-26(16-13-23)27-17-19-28(20-18-27)29-21-14-24(10-8-5-2)22-25(29)6-3/h14,17-23,26H,4-13,15-16H2,1-3H3
InChIKeyBIJKLAGWEXZIQR-UHFFFAOYSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 59.11
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-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
CID 142281448
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
CID 142282909
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 162428601) is 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(CCCC)cc3CC)cc2)CC1.
What is the InChIKey of 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is BIJKLAGWEXZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42/c1-4-7-9-11-23-12-15-26(16-13-23)27-17-19-28(20-18-27)29-21-14-24(10-8-5-2)22-25(29)6-3/h14,17-23,26H,4-13,15-16H2,1-3H3.
What are the key properties of 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene?
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 390.66 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 162428601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).