[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate

C22H34O4 — CID 122421017

IUPAC[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CCCC
InChIInChI=1S/C22H34O4/c1-5-9-13-17(7-3)21(23)25-19-15-11-12-16-20(19)26-22(24)18(8-4)14-10-6-2/h11-12,15-18H,5-10,13-14H2,1-4H3
InChIKeyWZYNAXRBRHNVNO-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.93
Rot. Bonds12

About [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate

[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate (PubChem CID 122421017) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
PubChem CID122421017
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CCCC
InChIInChI=1S/C22H34O4/c1-5-9-13-17(7-3)21(23)25-19-15-11-12-16-20(19)26-22(24)18(8-4)14-10-6-2/h11-12,15-18H,5-10,13-14H2,1-4H3
InChIKeyWZYNAXRBRHNVNO-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
phenyl 2-ethylhexanoate
CID 11106897
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
quinolin-8-yl 2-ethylhexanoate
CID 163430049
phenyl 2-ethyloctanoate
CID 54211656
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate?
The IUPAC name of [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate (CID 122421017) is [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate.
What is the SMILES notation for [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate?
The canonical SMILES for [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CCCC.
What is the InChIKey of [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate?
The InChIKey is WZYNAXRBRHNVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-9-13-17(7-3)21(23)25-19-15-11-12-16-20(19)26-22(24)18(8-4)14-10-6-2/h11-12,15-18H,5-10,13-14H2,1-4H3.
What are the key properties of [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate?
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate has a molecular weight of 362.51 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate is sourced from PubChem (CID 122421017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).