2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H50 — CID 139837443

IUPAC2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(CCC2CCC3CC(c4ccc(CC)cc4)CCC3C2)CC1
InChIInChI=1S/C31H50/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-16-19-31-23-30(21-20-29(31)22-27)28-17-14-24(4-2)15-18-28/h14-15,17-18,25-27,29-31H,3-13,16,19-23H2,1-2H3
InChIKeySKJDRCQVMXOYNA-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.72
Rot. Bonds9

About 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837443) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837443
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(CCC2CCC3CC(c4ccc(CC)cc4)CCC3C2)CC1
InChIInChI=1S/C31H50/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-16-19-31-23-30(21-20-29(31)22-27)28-17-14-24(4-2)15-18-28/h14-15,17-18,25-27,29-31H,3-13,16,19-23H2,1-2H3
InChIKeySKJDRCQVMXOYNA-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.72
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-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809518
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
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383110
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
2-(4-but-3-enylphenyl)-6-[2-(4-butylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837254
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837443) is 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC(CCC2CCC3CC(c4ccc(CC)cc4)CCC3C2)CC1.
What is the InChIKey of 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is SKJDRCQVMXOYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-16-19-31-23-30(21-20-29(31)22-27)28-17-14-24(4-2)15-18-28/h14-15,17-18,25-27,29-31H,3-13,16,19-23H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 422.74 g/mol, XLogP of 9.72, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).