[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate

C18H26O4 — CID 118108382

IUPAC[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CC
InChIInChI=1S/C18H26O4/c1-5-13(6-2)17(19)21-15-11-9-10-12-16(15)22-18(20)14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyVTAGESQRTGZXSF-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.37
Rot. Bonds8

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

[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate (PubChem CID 118108382) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
PubChem CID118108382
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CC
InChIInChI=1S/C18H26O4/c1-5-13(6-2)17(19)21-15-11-9-10-12-16(15)22-18(20)14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyVTAGESQRTGZXSF-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.37
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-methylphenyl) 2-ethylbutanoate
CID 78776856
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
phenyl 2-(aminomethyl)butanoate
CID 174556274
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate?
The IUPAC name of [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate (CID 118108382) is [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate?
The canonical SMILES for [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccccc1OC(=O)C(CC)CC.
What is the InChIKey of [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate?
The InChIKey is VTAGESQRTGZXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-13(6-2)17(19)21-15-11-9-10-12-16(15)22-18(20)14(7-3)8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate?
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate has a molecular weight of 306.40 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate is sourced from PubChem (CID 118108382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).