1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene

C30H48 — CID 173352838

IUPAC1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
SMILESCCCCc1ccc(C(CCC2(CCCC)CCCCC2)CC2=CCCCC2)cc1
InChIInChI=1S/C30H48/c1-3-5-13-26-16-18-28(19-17-26)29(25-27-14-9-7-10-15-27)20-24-30(21-6-4-2)22-11-8-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyUQJIYUDAKYHZLW-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.92
Rot. Bonds12

About 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene

1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene (PubChem CID 173352838) has the molecular formula C30H48 and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
PubChem CID173352838
Molecular FormulaC30H48
Molecular Weight408.71 g/mol
Exact Mass408.38
IUPAC Name1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
SMILESCCCCc1ccc(C(CCC2(CCCC)CCCCC2)CC2=CCCCC2)cc1
InChIInChI=1S/C30H48/c1-3-5-13-26-16-18-28(19-17-26)29(25-27-14-9-7-10-15-27)20-24-30(21-6-4-2)22-11-8-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyUQJIYUDAKYHZLW-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
CID 57157642
1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
CID 57155564
1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene
CID 57248375
1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene
CID 57135262
1-[1-(cyclohexen-1-yl)-4-(1-decylcyclohexyl)butan-2-yl]-4-fluorobenzene
CID 57228233
1-butylcyclononene
CID 56981158
1-(2-phenylbutyl)cycloheptene
CID 143290808
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475
1-pentylcyclododecene
CID 150654776
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene?
The IUPAC name of 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene (CID 173352838) is 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene.
What is the SMILES notation for 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene?
The canonical SMILES for 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene is CCCCc1ccc(C(CCC2(CCCC)CCCCC2)CC2=CCCCC2)cc1.
What is the InChIKey of 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene?
The InChIKey is UQJIYUDAKYHZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48/c1-3-5-13-26-16-18-28(19-17-26)29(25-27-14-9-7-10-15-27)20-24-30(21-6-4-2)22-11-8-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3.
What are the key properties of 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene?
1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene has a molecular weight of 408.71 g/mol, XLogP of 9.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene is sourced from PubChem (CID 173352838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).