1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene

C35H54 — CID 140619215

IUPAC1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene
SMILESCCCCCC1C=CC(C2CCC(/C=C/C3CCC(c4ccc(CCCC)cc4)CC3)CC2)CC1
InChIInChI=1S/C35H54/c1-3-5-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(13-21-32)8-6-4-2/h10-14,20-22,29-31,33-35H,3-9,15-19,23-27H2,1-2H3/b11-10+
InChIKeyQTNNDUUFSKIQKJ-ZHACJKMWSA-N
MW474.82 g/mol
LogP10.83
Rot. Bonds11

About 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene

1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene (PubChem CID 140619215) has the molecular formula C35H54 and a molecular weight of 474.82 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene
PubChem CID140619215
Molecular FormulaC35H54
Molecular Weight474.82 g/mol
Exact Mass474.42
IUPAC Name1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene
SMILESCCCCCC1C=CC(C2CCC(/C=C/C3CCC(c4ccc(CCCC)cc4)CC3)CC2)CC1
InChIInChI=1S/C35H54/c1-3-5-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(13-21-32)8-6-4-2/h10-14,20-22,29-31,33-35H,3-9,15-19,23-27H2,1-2H3/b11-10+
InChIKeyQTNNDUUFSKIQKJ-ZHACJKMWSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 510.83
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'}

Analyze 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene with MolForge

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Related Compounds

1-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]-4-(4-propylphenyl)benzene
CID 123889648
1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene
CID 123794995
1-[4-[4-[(E)-2-(4-pentylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohexyl]-4-propylbenzene
CID 140619239
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-butyl-4-[4-[(E)-2-fluoroethenyl]cyclohexyl]benzene
CID 19798870
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
1-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-4-(4-propylcyclohex-2-en-1-yl)benzene
CID 140619180
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene?
The IUPAC name of 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene (CID 140619215) is 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene?
The canonical SMILES for 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene is CCCCCC1C=CC(C2CCC(/C=C/C3CCC(c4ccc(CCCC)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene?
The InChIKey is QTNNDUUFSKIQKJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C35H54/c1-3-5-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(13-21-32)8-6-4-2/h10-14,20-22,29-31,33-35H,3-9,15-19,23-27H2,1-2H3/b11-10+.
What are the key properties of 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene?
1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene has a molecular weight of 474.82 g/mol, XLogP of 10.83, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene is sourced from PubChem (CID 140619215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).