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

C30H48O2 — CID 22385280

IUPAC6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCOC1CCC2CC(C3CCc4cc(OCCCC)ccc4C3)CCC2C1
InChIInChI=1S/C30H48O2/c1-3-5-7-8-18-32-30-16-14-26-20-24(10-12-28(26)22-30)23-9-11-27-21-29(31-17-6-4-2)15-13-25(27)19-23/h13,15,21,23-24,26,28,30H,3-12,14,16-20,22H2,1-2H3
InChIKeyXQFNAOZRUUZIIO-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.15
Rot. Bonds11

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

6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 22385280) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
PubChem CID22385280
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCOC1CCC2CC(C3CCc4cc(OCCCC)ccc4C3)CCC2C1
InChIInChI=1S/C30H48O2/c1-3-5-7-8-18-32-30-16-14-26-20-24(10-12-28(26)22-30)23-9-11-27-21-29(31-17-6-4-2)15-13-25(27)19-23/h13,15,21,23-24,26,28,30H,3-12,14,16-20,22H2,1-2H3
InChIKeyXQFNAOZRUUZIIO-UHFFFAOYSA-N
XLogP8.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.15
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 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 22385280) is 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCOC1CCC2CC(C3CCc4cc(OCCCC)ccc4C3)CCC2C1.
What is the InChIKey of 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XQFNAOZRUUZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-3-5-7-8-18-32-30-16-14-26-20-24(10-12-28(26)22-30)23-9-11-27-21-29(31-17-6-4-2)15-13-25(27)19-23/h13,15,21,23-24,26,28,30H,3-12,14,16-20,22H2,1-2H3.
What are the key properties of 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 440.71 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22385280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).