2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C20H29ClO — CID 139865136

IUPAC2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C20H29ClO/c1-2-3-12-22-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(21)10-7-15/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3
InChIKeyJOHQRRSZHSWFER-UHFFFAOYSA-N
MW320.90 g/mol
LogP6.21
Rot. Bonds5

About 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139865136) has the molecular formula C20H29ClO and a molecular weight of 320.90 g/mol. Its IUPAC name is 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139865136
Molecular FormulaC20H29ClO
Molecular Weight320.90 g/mol
Exact Mass320.19
IUPAC Name2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C20H29ClO/c1-2-3-12-22-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(21)10-7-15/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3
InChIKeyJOHQRRSZHSWFER-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.90
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864882
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139865642
2-(4-chlorophenyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384197
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
2-methyl-6-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864800
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864925
2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383841
2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866799
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene
CID 139866064

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139865136) is 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1.
What is the InChIKey of 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is JOHQRRSZHSWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO/c1-2-3-12-22-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(21)10-7-15/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3.
What are the key properties of 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 320.90 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139865136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).