2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene

C25H38O2 — CID 22383259

IUPAC2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCCCCOC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1
InChIInChI=1S/C25H38O2/c1-3-4-13-27-25-12-10-21-15-19(6-8-23(21)17-25)18-5-7-22-16-24(26-2)11-9-20(22)14-18/h9,11,16,18-19,21,23,25H,3-8,10,12-15,17H2,1-2H3
InChIKeyWBYALMXWYXUXQX-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.20
Rot. Bonds6

About 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene

2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 22383259) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID22383259
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCCCCOC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1
InChIInChI=1S/C25H38O2/c1-3-4-13-27-25-12-10-21-15-19(6-8-23(21)17-25)18-5-7-22-16-24(26-2)11-9-20(22)14-18/h9,11,16,18-19,21,23,25H,3-8,10,12-15,17H2,1-2H3
InChIKeyWBYALMXWYXUXQX-UHFFFAOYSA-N
XLogP6.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (CID 22383259) is 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene is CCCCOC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1.
What is the InChIKey of 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WBYALMXWYXUXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-3-4-13-27-25-12-10-21-15-19(6-8-23(21)17-25)18-5-7-22-16-24(26-2)11-9-20(22)14-18/h9,11,16,18-19,21,23,25H,3-8,10,12-15,17H2,1-2H3.
What are the key properties of 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 370.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22383259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).