[2-(3-ethylpentanoyloxy)phenyl] octanoate

C21H32O4 — CID 90024392

IUPAC[2-(3-ethylpentanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)CC(CC)CC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-10-15-20(22)24-18-13-11-12-14-19(18)25-21(23)16-17(5-2)6-3/h11-14,17H,4-10,15-16H2,1-3H3
InChIKeyRYEBVEGXYYFMSO-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.68
Rot. Bonds12

About [2-(3-ethylpentanoyloxy)phenyl] octanoate

[2-(3-ethylpentanoyloxy)phenyl] octanoate (PubChem CID 90024392) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [2-(3-ethylpentanoyloxy)phenyl] octanoate.

Molecular Properties

Compound Name[2-(3-ethylpentanoyloxy)phenyl] octanoate
PubChem CID90024392
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[2-(3-ethylpentanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)CC(CC)CC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-10-15-20(22)24-18-13-11-12-14-19(18)25-21(23)16-17(5-2)6-3/h11-14,17H,4-10,15-16H2,1-3H3
InChIKeyRYEBVEGXYYFMSO-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.68
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-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-propan-2-yloxyphenyl) octanoate
CID 573469
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpentanoyloxy)phenyl] octanoate?
The IUPAC name of [2-(3-ethylpentanoyloxy)phenyl] octanoate (CID 90024392) is [2-(3-ethylpentanoyloxy)phenyl] octanoate.
What is the SMILES notation for [2-(3-ethylpentanoyloxy)phenyl] octanoate?
The canonical SMILES for [2-(3-ethylpentanoyloxy)phenyl] octanoate is CCCCCCCC(=O)Oc1ccccc1OC(=O)CC(CC)CC.
What is the InChIKey of [2-(3-ethylpentanoyloxy)phenyl] octanoate?
The InChIKey is RYEBVEGXYYFMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-7-8-9-10-15-20(22)24-18-13-11-12-14-19(18)25-21(23)16-17(5-2)6-3/h11-14,17H,4-10,15-16H2,1-3H3.
What are the key properties of [2-(3-ethylpentanoyloxy)phenyl] octanoate?
[2-(3-ethylpentanoyloxy)phenyl] octanoate has a molecular weight of 348.48 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpentanoyloxy)phenyl] octanoate is sourced from PubChem (CID 90024392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).