(2-nonanoyloxyphenyl) 9-ethylundecanoate

C28H46O4 — CID 90023921

IUPAC(2-nonanoyloxyphenyl) 9-ethylundecanoate
SMILESCCCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C28H46O4/c1-4-7-8-9-12-15-22-27(29)31-25-20-17-18-21-26(25)32-28(30)23-16-13-10-11-14-19-24(5-2)6-3/h17-18,20-21,24H,4-16,19,22-23H2,1-3H3
InChIKeyVQUJSPXKLWNALX-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.41
Rot. Bonds19

About (2-nonanoyloxyphenyl) 9-ethylundecanoate

(2-nonanoyloxyphenyl) 9-ethylundecanoate (PubChem CID 90023921) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (2-nonanoyloxyphenyl) 9-ethylundecanoate.

Molecular Properties

Compound Name(2-nonanoyloxyphenyl) 9-ethylundecanoate
PubChem CID90023921
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(2-nonanoyloxyphenyl) 9-ethylundecanoate
SMILESCCCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C28H46O4/c1-4-7-8-9-12-15-22-27(29)31-25-20-17-18-21-26(25)32-28(30)23-16-13-10-11-14-19-24(5-2)6-3/h17-18,20-21,24H,4-16,19,22-23H2,1-3H3
InChIKeyVQUJSPXKLWNALX-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.41
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-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976

Frequently Asked Questions

What is the IUPAC name of (2-nonanoyloxyphenyl) 9-ethylundecanoate?
The IUPAC name of (2-nonanoyloxyphenyl) 9-ethylundecanoate (CID 90023921) is (2-nonanoyloxyphenyl) 9-ethylundecanoate.
What is the SMILES notation for (2-nonanoyloxyphenyl) 9-ethylundecanoate?
The canonical SMILES for (2-nonanoyloxyphenyl) 9-ethylundecanoate is CCCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC.
What is the InChIKey of (2-nonanoyloxyphenyl) 9-ethylundecanoate?
The InChIKey is VQUJSPXKLWNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-8-9-12-15-22-27(29)31-25-20-17-18-21-26(25)32-28(30)23-16-13-10-11-14-19-24(5-2)6-3/h17-18,20-21,24H,4-16,19,22-23H2,1-3H3.
What are the key properties of (2-nonanoyloxyphenyl) 9-ethylundecanoate?
(2-nonanoyloxyphenyl) 9-ethylundecanoate has a molecular weight of 446.67 g/mol, XLogP of 8.41, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonanoyloxyphenyl) 9-ethylundecanoate is sourced from PubChem (CID 90023921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).