ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate

C21H32O6 — CID 174270361

IUPACethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate
SMILESCCCOC(C)(OC(=O)CC)c1ccccc1OCCCCC(=O)OCC
InChIInChI=1S/C21H32O6/c1-5-15-26-21(4,27-19(22)6-2)17-12-8-9-13-18(17)25-16-11-10-14-20(23)24-7-3/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3
InChIKeyANYLIIDOZSORPI-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.35
Rot. Bonds13

About ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate

ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate (PubChem CID 174270361) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate
PubChem CID174270361
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Nameethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate
SMILESCCCOC(C)(OC(=O)CC)c1ccccc1OCCCCC(=O)OCC
InChIInChI=1S/C21H32O6/c1-5-15-26-21(4,27-19(22)6-2)17-12-8-9-13-18(17)25-16-11-10-14-20(23)24-7-3/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3
InChIKeyANYLIIDOZSORPI-UHFFFAOYSA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
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2-methyl-2-(2-propoxyphenyl)propanoic acid
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ethyl 6-(4-tert-butylphenoxy)hexanoate
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CID 118039876

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate?
The IUPAC name of ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate (CID 174270361) is ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate is CCCOC(C)(OC(=O)CC)c1ccccc1OCCCCC(=O)OCC.
What is the InChIKey of ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate?
The InChIKey is ANYLIIDOZSORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-5-15-26-21(4,27-19(22)6-2)17-12-8-9-13-18(17)25-16-11-10-14-20(23)24-7-3/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3.
What are the key properties of ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate?
ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate has a molecular weight of 380.48 g/mol, XLogP of 4.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-propanoyloxy-1-propoxyethyl)phenoxy]pentanoate is sourced from PubChem (CID 174270361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).