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

C25H36O — CID 22384630

IUPAC2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1
InChIInChI=1S/C25H36O/c1-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-10-11-24-17-25(26-2)13-12-23(24)16-22/h3,12-13,17-22H,1,4-11,14-16H2,2H3
InChIKeyRIQHNBMUMISKFY-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.60
Rot. Bonds5

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

2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 22384630) has the molecular formula C25H36O and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-(6-but-3-enyl-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-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID22384630
Molecular FormulaC25H36O
Molecular Weight352.56 g/mol
Exact Mass352.28
IUPAC Name2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1
InChIInChI=1S/C25H36O/c1-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-10-11-24-17-25(26-2)13-12-23(24)16-22/h3,12-13,17-22H,1,4-11,14-16H2,2H3
InChIKeyRIQHNBMUMISKFY-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-but-3-enyl-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-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (CID 22384630) is 2-(6-but-3-enyl-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-but-3-enyl-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-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCC2CC(C3CCc4cc(OC)ccc4C3)CCC2C1.
What is the InChIKey of 2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RIQHNBMUMISKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O/c1-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-10-11-24-17-25(26-2)13-12-23(24)16-22/h3,12-13,17-22H,1,4-11,14-16H2,2H3.
What are the key properties of 2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?
2-(6-but-3-enyl-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 352.56 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-3-enyl-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 22384630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).