[2-(2-ethylbutanoyloxy)phenyl] octanoate

C20H30O4 — CID 90025587

IUPAC[2-(2-ethylbutanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CC)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-10-15-19(21)23-17-13-11-12-14-18(17)24-20(22)16(5-2)6-3/h11-14,16H,4-10,15H2,1-3H3
InChIKeyNKYRBSDYDBDILW-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.29
Rot. Bonds11

About [2-(2-ethylbutanoyloxy)phenyl] octanoate

[2-(2-ethylbutanoyloxy)phenyl] octanoate (PubChem CID 90025587) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [2-(2-ethylbutanoyloxy)phenyl] octanoate.

Molecular Properties

Compound Name[2-(2-ethylbutanoyloxy)phenyl] octanoate
PubChem CID90025587
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[2-(2-ethylbutanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CC)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-10-15-19(21)23-17-13-11-12-14-18(17)24-20(22)16(5-2)6-3/h11-14,16H,4-10,15H2,1-3H3
InChIKeyNKYRBSDYDBDILW-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.29
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-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylbutanoyloxy)phenyl] octanoate?
The IUPAC name of [2-(2-ethylbutanoyloxy)phenyl] octanoate (CID 90025587) is [2-(2-ethylbutanoyloxy)phenyl] octanoate.
What is the SMILES notation for [2-(2-ethylbutanoyloxy)phenyl] octanoate?
The canonical SMILES for [2-(2-ethylbutanoyloxy)phenyl] octanoate is CCCCCCCC(=O)Oc1ccccc1OC(=O)C(CC)CC.
What is the InChIKey of [2-(2-ethylbutanoyloxy)phenyl] octanoate?
The InChIKey is NKYRBSDYDBDILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-8-9-10-15-19(21)23-17-13-11-12-14-18(17)24-20(22)16(5-2)6-3/h11-14,16H,4-10,15H2,1-3H3.
What are the key properties of [2-(2-ethylbutanoyloxy)phenyl] octanoate?
[2-(2-ethylbutanoyloxy)phenyl] octanoate has a molecular weight of 334.46 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbutanoyloxy)phenyl] octanoate is sourced from PubChem (CID 90025587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).