(4-pentylphenyl) 4-octan-2-ylbenzoate

C26H36O2 — CID 158623539

IUPAC(4-pentylphenyl) 4-octan-2-ylbenzoate
SMILESCCCCCCC(C)c1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h13-21H,4-12H2,1-3H3
InChIKeyHYHJQIDFEXRUSK-UHFFFAOYSA-N
MW380.57 g/mol
LogP7.71
Rot. Bonds12

About (4-pentylphenyl) 4-octan-2-ylbenzoate

(4-pentylphenyl) 4-octan-2-ylbenzoate (PubChem CID 158623539) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is (4-pentylphenyl) 4-octan-2-ylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-octan-2-ylbenzoate
PubChem CID158623539
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name(4-pentylphenyl) 4-octan-2-ylbenzoate
SMILESCCCCCCC(C)c1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h13-21H,4-12H2,1-3H3
InChIKeyHYHJQIDFEXRUSK-UHFFFAOYSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 57.71
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-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-octan-2-ylbenzoate?
The IUPAC name of (4-pentylphenyl) 4-octan-2-ylbenzoate (CID 158623539) is (4-pentylphenyl) 4-octan-2-ylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-octan-2-ylbenzoate?
The canonical SMILES for (4-pentylphenyl) 4-octan-2-ylbenzoate is CCCCCCC(C)c1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-octan-2-ylbenzoate?
The InChIKey is HYHJQIDFEXRUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h13-21H,4-12H2,1-3H3.
What are the key properties of (4-pentylphenyl) 4-octan-2-ylbenzoate?
(4-pentylphenyl) 4-octan-2-ylbenzoate has a molecular weight of 380.57 g/mol, XLogP of 7.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-octan-2-ylbenzoate is sourced from PubChem (CID 158623539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).