5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate

C22H34O4 — CID 91708960

IUPAC5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)Oc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C22H34O4/c1-6-7-8-9-16-25-19(23)14-11-15-20(24)26-21-17(2)12-10-13-18(21)22(3,4)5/h10,12-13H,6-9,11,14-16H2,1-5H3
InChIKeyOSIIFTUPVUWUSD-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.49
Rot. Bonds10

About 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate

5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate (PubChem CID 91708960) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
PubChem CID91708960
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)Oc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C22H34O4/c1-6-7-8-9-16-25-19(23)14-11-15-20(24)26-21-17(2)12-10-13-18(21)22(3,4)5/h10,12-13H,6-9,11,14-16H2,1-5H3
InChIKeyOSIIFTUPVUWUSD-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.49
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

(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate (CID 91708960) is 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate is CCCCCCOC(=O)CCCC(=O)Oc1c(C)cccc1C(C)(C)C.
What is the InChIKey of 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate?
The InChIKey is OSIIFTUPVUWUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-7-8-9-16-25-19(23)14-11-15-20(24)26-21-17(2)12-10-13-18(21)22(3,4)5/h10,12-13H,6-9,11,14-16H2,1-5H3.
What are the key properties of 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate?
5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate is sourced from PubChem (CID 91708960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).