(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H34 — CID 20809788

IUPAC(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(CC)CC[C@@H]4C3)cc2)cc1
InChIInChI=1S/C28H34/c1-3-21-5-7-23(8-6-21)9-10-24-12-14-25(15-13-24)27-18-17-26-19-22(4-2)11-16-28(26)20-27/h5-8,12-15,22,26-28H,3-4,11,16-20H2,1-2H3/t22?,26-,27-,28-/m1/s1
InChIKeyDLACXNMIVBKOBI-ZQCUGPNOSA-N
MW370.58 g/mol
LogP7.36
Rot. Bonds3

About (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809788) has the molecular formula C28H34 and a molecular weight of 370.58 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809788
Molecular FormulaC28H34
Molecular Weight370.58 g/mol
Exact Mass370.27
IUPAC Name(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(CC)CC[C@@H]4C3)cc2)cc1
InChIInChI=1S/C28H34/c1-3-21-5-7-23(8-6-21)9-10-24-12-14-25(15-13-24)27-18-17-26-19-22(4-2)11-16-28(26)20-27/h5-8,12-15,22,26-28H,3-4,11,16-20H2,1-2H3/t22?,26-,27-,28-/m1/s1
InChIKeyDLACXNMIVBKOBI-ZQCUGPNOSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383110
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenol
CID 22384398
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837443
2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383841
2-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
(2R,4aR,8aR)-2-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809803
2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384303
(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
2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384397
2-ethenyl-6-(4-ethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384906

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809788) is (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(CC)CC[C@@H]4C3)cc2)cc1.
What is the InChIKey of (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is DLACXNMIVBKOBI-ZQCUGPNOSA-N. The full InChI is InChI=1S/C28H34/c1-3-21-5-7-23(8-6-21)9-10-24-12-14-25(15-13-24)27-18-17-26-19-22(4-2)11-16-28(26)20-27/h5-8,12-15,22,26-28H,3-4,11,16-20H2,1-2H3/t22?,26-,27-,28-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 370.58 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).