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

C29H46 — CID 139837111

IUPAC2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1
InChIInChI=1S/C29H46/c1-3-4-5-6-7-23-10-14-25(15-11-23)27-17-19-28-20-26(16-18-29(28)21-27)24-12-8-22(2)9-13-24/h8-9,12-13,23,25-29H,3-7,10-11,14-21H2,1-2H3
InChIKeyZCAABPCPBZXTGO-UHFFFAOYSA-N
MW394.69 g/mol
LogP9.07
Rot. Bonds7

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

2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837111) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837111
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1
InChIInChI=1S/C29H46/c1-3-4-5-6-7-23-10-14-25(15-11-23)27-17-19-28-20-26(16-18-29(28)21-27)24-12-8-22(2)9-13-24/h8-9,12-13,23,25-29H,3-7,10-11,14-21H2,1-2H3
InChIKeyZCAABPCPBZXTGO-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837099
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-methylbenzene;methane;1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 160680603
2-(4-but-3-enylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837107
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384134
(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581
2-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837111) is 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC(C2CCC3CC(c4ccc(C)cc4)CCC3C2)CC1.
What is the InChIKey of 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZCAABPCPBZXTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46/c1-3-4-5-6-7-23-10-14-25(15-11-23)27-17-19-28-20-26(16-18-29(28)21-27)24-12-8-22(2)9-13-24/h8-9,12-13,23,25-29H,3-7,10-11,14-21H2,1-2H3.
What are the key properties of 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 394.69 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).