2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C23H36 — CID 22384134

IUPAC2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(c3ccccc3)CCC2C1
InChIInChI=1S/C23H36/c1-2-3-4-5-7-10-19-13-14-23-18-22(16-15-21(23)17-19)20-11-8-6-9-12-20/h6,8-9,11-12,19,21-23H,2-5,7,10,13-18H2,1H3
InChIKeyZBOWVUNJCLJHRA-UHFFFAOYSA-N
MW312.54 g/mol
LogP7.35
Rot. Bonds7

About 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384134) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384134
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(c3ccccc3)CCC2C1
InChIInChI=1S/C23H36/c1-2-3-4-5-7-10-19-13-14-23-18-22(16-15-21(23)17-19)20-11-8-6-9-12-20/h6,8-9,11-12,19,21-23H,2-5,7,10,13-18H2,1H3
InChIKeyZBOWVUNJCLJHRA-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.35
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

(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918
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-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837443
(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809518
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
(4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809464
(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145
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-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384134) is 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(c3ccccc3)CCC2C1.
What is the InChIKey of 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZBOWVUNJCLJHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-2-3-4-5-7-10-19-13-14-23-18-22(16-15-21(23)17-19)20-11-8-6-9-12-20/h6,8-9,11-12,19,21-23H,2-5,7,10,13-18H2,1H3.
What are the key properties of 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 312.54 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).