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

C27H42 — CID 57155564

IUPAC1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
SMILESCCCCC1(CCC(CC2=CCCCC2)c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C27H42/c1-3-4-18-27(19-9-6-10-20-27)21-17-26(22-24-11-7-5-8-12-24)25-15-13-23(2)14-16-25/h11,13-16,26H,3-10,12,17-22H2,1-2H3
InChIKeyZYNIELMQIAAANE-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.89
Rot. Bonds9

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

1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene (PubChem CID 57155564) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
PubChem CID57155564
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Name1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
SMILESCCCCC1(CCC(CC2=CCCCC2)c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C27H42/c1-3-4-18-27(19-9-6-10-20-27)21-17-26(22-24-11-7-5-8-12-24)25-15-13-23(2)14-16-25/h11,13-16,26H,3-10,12,17-22H2,1-2H3
InChIKeyZYNIELMQIAAANE-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene with MolForge

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Related Compounds

1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
CID 173352838
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-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
CID 57157642
1-(2-phenylbutyl)cycloheptene
CID 143290808
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
1-butylcyclononene
CID 56981158
1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene
CID 57214892
1-butyl-1-(1-butylcyclohexyl)cyclohexane
CID 173069670
1-pentylcyclododecene
CID 150654776
ethane;1-(2-methylpentyl)cyclohexene
CID 144539810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene (CID 57155564) is 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene is CCCCC1(CCC(CC2=CCCCC2)c2ccc(C)cc2)CCCCC1.
What is the InChIKey of 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene?
The InChIKey is ZYNIELMQIAAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42/c1-3-4-18-27(19-9-6-10-20-27)21-17-26(22-24-11-7-5-8-12-24)25-15-13-23(2)14-16-25/h11,13-16,26H,3-10,12,17-22H2,1-2H3.
What are the key properties of 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene?
1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene has a molecular weight of 366.63 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene is sourced from PubChem (CID 57155564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).