1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene

C30H48 — CID 57157642

IUPAC1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
SMILESCCCCCc1ccc(C(CCC2(CCC)CCCCC2)CC2=CCCCC2)cc1
InChIInChI=1S/C30H48/c1-3-5-8-13-26-16-18-28(19-17-26)29(25-27-14-9-6-10-15-27)20-24-30(21-4-2)22-11-7-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyABSVJCLPVDMJBL-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.92
Rot. Bonds12

About 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene

1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene (PubChem CID 57157642) 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-propylcyclohexyl)butan-2-yl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
PubChem CID57157642
Molecular FormulaC30H48
Molecular Weight408.71 g/mol
Exact Mass408.38
IUPAC Name1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
SMILESCCCCCc1ccc(C(CCC2(CCC)CCCCC2)CC2=CCCCC2)cc1
InChIInChI=1S/C30H48/c1-3-5-8-13-26-16-18-28(19-17-26)29(25-27-14-9-6-10-15-27)20-24-30(21-4-2)22-11-7-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3
InChIKeyABSVJCLPVDMJBL-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-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-[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-fluorobenzene
CID 57135262
1-[1-(cyclohexen-1-yl)-4-(1-decylcyclohexyl)butan-2-yl]-4-fluorobenzene
CID 57228233
1-pentylcyclododecene
CID 150654776
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
1-(2-phenylbutyl)cycloheptene
CID 143290808
1-octylcyclohexene
CID 519088
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene?
The IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene (CID 57157642) is 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene is CCCCCc1ccc(C(CCC2(CCC)CCCCC2)CC2=CCCCC2)cc1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene?
The InChIKey is ABSVJCLPVDMJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48/c1-3-5-8-13-26-16-18-28(19-17-26)29(25-27-14-9-6-10-15-27)20-24-30(21-4-2)22-11-7-12-23-30/h14,16-19,29H,3-13,15,20-25H2,1-2H3.
What are the key properties of 1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene?
1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene 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-propylcyclohexyl)butan-2-yl]-4-pentylbenzene is sourced from PubChem (CID 57157642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).