1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene

C25H36 — CID 173325591

IUPAC1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
SMILESC=CC=CC1CCC(C2CCC(c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C25H36/c1-3-5-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(6-4-2)9-13-22/h3,5,7-9,12-13,21,23-25H,1,4,6,10-11,14-19H2,2H3
InChIKeyITMYSEPHMQIPMV-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.46
Rot. Bonds6

About 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene

1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene (PubChem CID 173325591) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
PubChem CID173325591
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
SMILESC=CC=CC1CCC(C2CCC(c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C25H36/c1-3-5-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(6-4-2)9-13-22/h3,5,7-9,12-13,21,23-25H,1,4,6,10-11,14-19H2,2H3
InChIKeyITMYSEPHMQIPMV-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18656236
1-[4-[4-(2-fluoroethenyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 67859284
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
1-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclohexyl]-4-propylbenzene
CID 22915848
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
1-(4-hexa-3,5-dienylcyclohexyl)-4-propylbenzene
CID 54018435
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
2-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-6-propylnaphthalene
CID 139861082

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene?
The IUPAC name of 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene (CID 173325591) is 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene.
What is the SMILES notation for 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene?
The canonical SMILES for 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene is C=CC=CC1CCC(C2CCC(c3ccc(CCC)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene?
The InChIKey is ITMYSEPHMQIPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36/c1-3-5-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(6-4-2)9-13-22/h3,5,7-9,12-13,21,23-25H,1,4,6,10-11,14-19H2,2H3.
What are the key properties of 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene?
1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene has a molecular weight of 336.56 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene is sourced from PubChem (CID 173325591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).