6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate

C22H34O4 — CID 91715198

IUPAC6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H34O4/c1-5-6-7-10-17-25-20(23)11-8-9-12-21(24)26-19-15-13-18(14-16-19)22(2,3)4/h13-16H,5-12,17H2,1-4H3
InChIKeyAUANQLUVJNYXCJ-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.57
Rot. Bonds11

About 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate

6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate (PubChem CID 91715198) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
PubChem CID91715198
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H34O4/c1-5-6-7-10-17-25-20(23)11-8-9-12-21(24)26-19-15-13-18(14-16-19)22(2,3)4/h13-16H,5-12,17H2,1-4H3
InChIKeyAUANQLUVJNYXCJ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate?
The IUPAC name of 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate (CID 91715198) is 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate.
What is the SMILES notation for 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate?
The canonical SMILES for 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate is CCCCCCOC(=O)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate?
The InChIKey is AUANQLUVJNYXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-6-7-10-17-25-20(23)11-8-9-12-21(24)26-19-15-13-18(14-16-19)22(2,3)4/h13-16H,5-12,17H2,1-4H3.
What are the key properties of 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate?
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate is sourced from PubChem (CID 91715198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).