2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene

C25H34O — CID 20500196

IUPAC2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCOc1ccc(-c2ccc3c(c2)CCC(CC)C3)cc1
InChIInChI=1S/C25H34O/c1-3-5-6-7-8-17-26-25-15-13-21(14-16-25)23-12-11-22-18-20(4-2)9-10-24(22)19-23/h11-16,19-20H,3-10,17-18H2,1-2H3
InChIKeyTVVDJEQDHDQBLD-UHFFFAOYSA-N
MW350.55 g/mol
LogP7.22
Rot. Bonds9

About 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene

2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 20500196) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID20500196
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCOc1ccc(-c2ccc3c(c2)CCC(CC)C3)cc1
InChIInChI=1S/C25H34O/c1-3-5-6-7-8-17-26-25-15-13-21(14-16-25)23-12-11-22-18-20(4-2)9-10-24(22)19-23/h11-16,19-20H,3-10,17-18H2,1-2H3
InChIKeyTVVDJEQDHDQBLD-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 57.22
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-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
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-(4-ethylcyclohexyl)-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852543
1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
CID 57220196
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229
6-(4-ethoxyphenyl)-2-(4-ethylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853135
6-[4-[(E)-pent-3-enoxy]phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139852890

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene (CID 20500196) is 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCOc1ccc(-c2ccc3c(c2)CCC(CC)C3)cc1.
What is the InChIKey of 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is TVVDJEQDHDQBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-3-5-6-7-8-17-26-25-15-13-21(14-16-25)23-12-11-22-18-20(4-2)9-10-24(22)19-23/h11-16,19-20H,3-10,17-18H2,1-2H3.
What are the key properties of 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 350.55 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20500196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).