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

C21H31ClO — CID 139865212

IUPAC2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C21H31ClO/c1-2-3-4-13-23-21-12-9-18-14-17(5-6-19(18)15-21)16-7-10-20(22)11-8-16/h7-8,10-11,17-19,21H,2-6,9,12-15H2,1H3
InChIKeyOLCFLQGBKIDJHL-UHFFFAOYSA-N
MW334.93 g/mol
LogP6.60
Rot. Bonds6

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

2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139865212) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139865212
Molecular FormulaC21H31ClO
Molecular Weight334.93 g/mol
Exact Mass334.21
IUPAC Name2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C21H31ClO/c1-2-3-4-13-23-21-12-9-18-14-17(5-6-19(18)15-21)16-7-10-20(22)11-8-16/h7-8,10-11,17-19,21H,2-6,9,12-15H2,1H3
InChIKeyOLCFLQGBKIDJHL-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139865212) is 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is OLCFLQGBKIDJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO/c1-2-3-4-13-23-21-12-9-18-14-17(5-6-19(18)15-21)16-7-10-20(22)11-8-16/h7-8,10-11,17-19,21H,2-6,9,12-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 334.93 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139865212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).