2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H40 — CID 139869655

IUPAC2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1
InChIInChI=1S/C27H40/c1-3-4-5-21-8-12-23(13-9-21)25-15-17-26-18-24(14-16-27(26)19-25)22-10-6-20(2)7-11-22/h3,6-7,10-11,21,23-27H,1,4-5,8-9,12-19H2,2H3
InChIKeyCQCUYCMDYRJFBL-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.07
Rot. Bonds5

About 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869655) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869655
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1
InChIInChI=1S/C27H40/c1-3-4-5-21-8-12-23(13-9-21)25-15-17-26-18-24(14-16-27(26)19-25)22-10-6-20(2)7-11-22/h3,6-7,10-11,21,23-27H,1,4-5,8-9,12-19H2,2H3
InChIKeyCQCUYCMDYRJFBL-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
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
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868258
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
2-[4-(4-methylphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869936
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
2-(4-prop-2-enylphenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837174

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869655) is 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is CQCUYCMDYRJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-3-4-5-21-8-12-23(13-9-21)25-15-17-26-18-24(14-16-27(26)19-25)22-10-6-20(2)7-11-22/h3,6-7,10-11,21,23-27H,1,4-5,8-9,12-19H2,2H3.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 364.62 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).