[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate

C28H38O2 — CID 20500099

IUPAC[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCC)C3)cc1
InChIInChI=1S/C28H38O2/c1-3-5-7-8-9-11-28(29)30-27-18-16-23(17-19-27)25-15-14-24-20-22(10-6-4-2)12-13-26(24)21-25/h14-19,21-22H,3-13,20H2,1-2H3
InChIKeyUMNWSHRCADGXCJ-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.91
Rot. Bonds11

About [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate

[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate (PubChem CID 20500099) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate.

Molecular Properties

Compound Name[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
PubChem CID20500099
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCC)C3)cc1
InChIInChI=1S/C28H38O2/c1-3-5-7-8-9-11-28(29)30-27-18-16-23(17-19-27)25-15-14-24-20-22(10-6-4-2)12-13-26(24)21-25/h14-19,21-22H,3-13,20H2,1-2H3
InChIKeyUMNWSHRCADGXCJ-UHFFFAOYSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
CID 20500192
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
CID 20500513
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307

Frequently Asked Questions

What is the IUPAC name of [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate?
The IUPAC name of [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate (CID 20500099) is [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate.
What is the SMILES notation for [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate?
The canonical SMILES for [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCC)C3)cc1.
What is the InChIKey of [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate?
The InChIKey is UMNWSHRCADGXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-5-7-8-9-11-28(29)30-27-18-16-23(17-19-27)25-15-14-24-20-22(10-6-4-2)12-13-26(24)21-25/h14-19,21-22H,3-13,20H2,1-2H3.
What are the key properties of [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate?
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate has a molecular weight of 406.61 g/mol, XLogP of 7.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate is sourced from PubChem (CID 20500099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).