[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate

C22H34O4 — CID 90024650

IUPAC[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H34O4/c1-5-6-7-8-9-10-11-12-17-20(23)25-18-15-13-14-16-19(18)26-21(24)22(2,3)4/h13-16H,5-12,17H2,1-4H3
InChIKeyWTDFDFFHGFWGCN-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.07
Rot. Bonds11

About [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate

[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate (PubChem CID 90024650) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
PubChem CID90024650
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H34O4/c1-5-6-7-8-9-10-11-12-17-20(23)25-18-15-13-14-16-19(18)26-21(24)22(2,3)4/h13-16H,5-12,17H2,1-4H3
InChIKeyWTDFDFFHGFWGCN-UHFFFAOYSA-N
XLogP6.07
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 ≤ 56.07
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-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
CID 91712878
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate (CID 90024650) is [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate?
The InChIKey is WTDFDFFHGFWGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-6-7-8-9-10-11-12-17-20(23)25-18-15-13-14-16-19(18)26-21(24)22(2,3)4/h13-16H,5-12,17H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate?
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate has a molecular weight of 362.51 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate is sourced from PubChem (CID 90024650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).