2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene

C27H38O — CID 20500404

IUPAC2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCc2cc(-c3ccc(OCCCCC)cc3)ccc2C1
InChIInChI=1S/C27H38O/c1-3-5-7-8-10-22-11-12-26-21-25(14-13-24(26)20-22)23-15-17-27(18-16-23)28-19-9-6-4-2/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyAJEHVVFXCNSJHE-UHFFFAOYSA-N
MW378.60 g/mol
LogP8.00
Rot. Bonds11

About 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene

2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 20500404) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID20500404
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCc2cc(-c3ccc(OCCCCC)cc3)ccc2C1
InChIInChI=1S/C27H38O/c1-3-5-7-8-10-22-11-12-26-21-25(14-13-24(26)20-22)23-15-17-27(18-16-23)28-19-9-6-4-2/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyAJEHVVFXCNSJHE-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 58.00
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-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
6-[4-[(E)-pent-3-enoxy]phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139852890
2-but-3-enyl-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853661
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene (CID 20500404) is 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCc2cc(-c3ccc(OCCCCC)cc3)ccc2C1.
What is the InChIKey of 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is AJEHVVFXCNSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-3-5-7-8-10-22-11-12-26-21-25(14-13-24(26)20-22)23-15-17-27(18-16-23)28-19-9-6-4-2/h13-18,21-22H,3-12,19-20H2,1-2H3.
What are the key properties of 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 378.60 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).