4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate

C22H26O6 — CID 58999269

IUPAC4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCCCCOC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C22H26O6/c1-17(27-19-11-5-3-6-12-19)21(23)25-15-9-10-16-26-22(24)18(2)28-20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3
InChIKeyJXLRIWUDFCBLNJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.79
Rot. Bonds11

About 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate

4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate (PubChem CID 58999269) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate.

Molecular Properties

Compound Name4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
PubChem CID58999269
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCCCCOC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C22H26O6/c1-17(27-19-11-5-3-6-12-19)21(23)25-15-9-10-16-26-22(24)18(2)28-20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3
InChIKeyJXLRIWUDFCBLNJ-UHFFFAOYSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-iodoethyl 2-phenoxypropanoate
CID 21411128
2-aminoethyl 2-phenoxypropanoate;hydrochloride
CID 174429606
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
methoxycarbonyl 2-phenoxypropanoate
CID 174370299
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
bis(4,4-diphenoxybutyl) carbonate
CID 175004046
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate?
The IUPAC name of 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate (CID 58999269) is 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate.
What is the SMILES notation for 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate?
The canonical SMILES for 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate is CC(Oc1ccccc1)C(=O)OCCCCOC(=O)C(C)Oc1ccccc1.
What is the InChIKey of 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate?
The InChIKey is JXLRIWUDFCBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-17(27-19-11-5-3-6-12-19)21(23)25-15-9-10-16-26-22(24)18(2)28-20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3.
What are the key properties of 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate?
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate has a molecular weight of 386.44 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate is sourced from PubChem (CID 58999269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).