1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene

C30H48 — CID 57248375

IUPAC1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene
SMILESCCCCCCC1(CCC(CC2=CCCCC2)c2ccc(CC)cc2)CCCCC1
InChIInChI=1S/C30H48/c1-3-5-6-11-21-30(22-12-8-13-23-30)24-20-29(25-27-14-9-7-10-15-27)28-18-16-26(4-2)17-19-28/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyWRKYLKKYDSSNPL-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.92
Rot. Bonds12

About 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene

1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene (PubChem CID 57248375) has the molecular formula C30H48 and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene
PubChem CID57248375
Molecular FormulaC30H48
Molecular Weight408.71 g/mol
Exact Mass408.38
IUPAC Name1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene
SMILESCCCCCCC1(CCC(CC2=CCCCC2)c2ccc(CC)cc2)CCCCC1
InChIInChI=1S/C30H48/c1-3-5-6-11-21-30(22-12-8-13-23-30)24-20-29(25-27-14-9-7-10-15-27)28-18-16-26(4-2)17-19-28/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyWRKYLKKYDSSNPL-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
CID 173352838
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-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
1-(2-phenylbutyl)cycloheptene
CID 143290808
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene?
The IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene (CID 57248375) is 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene is CCCCCCC1(CCC(CC2=CCCCC2)c2ccc(CC)cc2)CCCCC1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene?
The InChIKey is WRKYLKKYDSSNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48/c1-3-5-6-11-21-30(22-12-8-13-23-30)24-20-29(25-27-14-9-7-10-15-27)28-18-16-26(4-2)17-19-28/h14,16-19,29H,3-13,15,20-25H2,1-2H3.
What are the key properties of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene?
1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene 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-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene is sourced from PubChem (CID 57248375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).