1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene

C41H54 — CID 158251328

IUPAC1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C)cc2)cc1.C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C23H34.C18H20/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3;3-4,7-14H,5-6H2,1-2H3/b;4-3+
InChIKeyGGTCQDBMSUKXLA-SCBDLNNBSA-N
MW546.88 g/mol
LogP12.21
Rot. Bonds9

About 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene (PubChem CID 158251328) has the molecular formula C41H54 and a molecular weight of 546.88 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene.

Molecular Properties

Compound Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
PubChem CID158251328
Molecular FormulaC41H54
Molecular Weight546.88 g/mol
Exact Mass546.42
IUPAC Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C)cc2)cc1.C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C23H34.C18H20/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3;3-4,7-14H,5-6H2,1-2H3/b;4-3+
InChIKeyGGTCQDBMSUKXLA-SCBDLNNBSA-N
XLogP12.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1-(4-but-3-enylcyclohexyl)-4-(4-methylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-(4-methylphenyl)benzene;1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 161280634
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 144806030
2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869655
2-[4-(4-methylphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869936
2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867864
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384397
(4aR,6R,8aR)-2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809523
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene?
The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene (CID 158251328) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene.
What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene?
The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene is C/C=C/CCc1ccc(-c2ccc(C)cc2)cc1.C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene?
The InChIKey is GGTCQDBMSUKXLA-SCBDLNNBSA-N. The full InChI is InChI=1S/C23H34.C18H20/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3;3-4,7-14H,5-6H2,1-2H3/b;4-3+.
What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene?
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene has a molecular weight of 546.88 g/mol, XLogP of 12.21, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene is sourced from PubChem (CID 158251328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).