[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate

C27H36O2 — CID 20500685

IUPAC[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCCC)C3)cc1
InChIInChI=1S/C27H36O2/c1-3-5-7-9-21-11-12-25-20-24(14-13-23(25)19-21)22-15-17-26(18-16-22)29-27(28)10-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyOLZRSHAXVHOVIB-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.52
Rot. Bonds10

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

[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate (PubChem CID 20500685) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate.

Molecular Properties

Compound Name[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
PubChem CID20500685
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCCC)C3)cc1
InChIInChI=1S/C27H36O2/c1-3-5-7-9-21-11-12-25-20-24(14-13-23(25)19-21)22-15-17-26(18-16-22)29-27(28)10-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyOLZRSHAXVHOVIB-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.52
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-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
CID 20500192
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
CID 20500513
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130

Frequently Asked Questions

What is the IUPAC name of [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate?
The IUPAC name of [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate (CID 20500685) is [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate.
What is the SMILES notation for [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate?
The canonical SMILES for [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate is CCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CCCCC)C3)cc1.
What is the InChIKey of [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate?
The InChIKey is OLZRSHAXVHOVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-5-7-9-21-11-12-25-20-24(14-13-23(25)19-21)22-15-17-26(18-16-22)29-27(28)10-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3.
What are the key properties of [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate?
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate has a molecular weight of 392.58 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate is sourced from PubChem (CID 20500685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).