2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate

C23H34O5 — CID 3022294

IUPAC2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCOc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-11-23(26)28-17-16-27-21-14-12-20(13-15-21)22(25)18-19(2)24/h12-15H,3-11,16-18H2,1-2H3
InChIKeyGZUFZHNCCSFMSZ-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.30
Rot. Bonds16

About 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate

2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate (PubChem CID 3022294) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate.

Molecular Properties

Compound Name2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
PubChem CID3022294
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCOc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-11-23(26)28-17-16-27-21-14-12-20(13-15-21)22(25)18-19(2)24/h12-15H,3-11,16-18H2,1-2H3
InChIKeyGZUFZHNCCSFMSZ-UHFFFAOYSA-N
XLogP5.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate?
The IUPAC name of 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate (CID 3022294) is 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate.
What is the SMILES notation for 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate?
The canonical SMILES for 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate is CCCCCCCCCCC(=O)OCCOc1ccc(C(=O)CC(C)=O)cc1.
What is the InChIKey of 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate?
The InChIKey is GZUFZHNCCSFMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-11-23(26)28-17-16-27-21-14-12-20(13-15-21)22(25)18-19(2)24/h12-15H,3-11,16-18H2,1-2H3.
What are the key properties of 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate?
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate has a molecular weight of 390.52 g/mol, XLogP of 5.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate is sourced from PubChem (CID 3022294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).