2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene

C29H42 — CID 20500542

IUPAC2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCc2cc(-c3ccc(CCCCCC)cc3)ccc2C1
InChIInChI=1S/C29H42/c1-3-5-7-9-11-13-25-16-19-29-23-28(21-20-27(29)22-25)26-17-14-24(15-18-26)12-10-8-6-4-2/h14-15,17-18,20-21,23,25H,3-13,16,19,22H2,1-2H3
InChIKeyUQEPIKXUIGAROG-UHFFFAOYSA-N
MW390.66 g/mol
LogP8.94
Rot. Bonds12

About 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene

2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 20500542) has the molecular formula C29H42 and a molecular weight of 390.66 g/mol. Its IUPAC name is 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID20500542
Molecular FormulaC29H42
Molecular Weight390.66 g/mol
Exact Mass390.33
IUPAC Name2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCc2cc(-c3ccc(CCCCCC)cc3)ccc2C1
InChIInChI=1S/C29H42/c1-3-5-7-9-11-13-25-16-19-29-23-28(21-20-27(29)22-25)26-17-14-24(15-18-26)12-10-8-6-4-2/h14-15,17-18,20-21,23,25H,3-13,16,19,22H2,1-2H3
InChIKeyUQEPIKXUIGAROG-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylcyclohexyl)-6-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852148
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218771
2-but-3-enyl-6-(4-but-3-enylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853030
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene (CID 20500542) is 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(-c3ccc(CCCCCC)cc3)ccc2C1.
What is the InChIKey of 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UQEPIKXUIGAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42/c1-3-5-7-9-11-13-25-16-19-29-23-28(21-20-27(29)22-25)26-17-14-24(15-18-26)12-10-8-6-4-2/h14-15,17-18,20-21,23,25H,3-13,16,19,22H2,1-2H3.
What are the key properties of 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene?
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 390.66 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20500542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).