1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate

C21H32O5 — CID 57046467

IUPAC1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
SMILESCCCCCCCCOc1ccc(OC(=O)C(CC)C(=O)OCC)cc1
InChIInChI=1S/C21H32O5/c1-4-7-8-9-10-11-16-25-17-12-14-18(15-13-17)26-21(23)19(5-2)20(22)24-6-3/h12-15,19H,4-11,16H2,1-3H3
InChIKeyCBJCREOYPIDTBB-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.92
Rot. Bonds13

About 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate

1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate (PubChem CID 57046467) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
PubChem CID57046467
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
SMILESCCCCCCCCOc1ccc(OC(=O)C(CC)C(=O)OCC)cc1
InChIInChI=1S/C21H32O5/c1-4-7-8-9-10-11-16-25-17-12-14-18(15-13-17)26-21(23)19(5-2)20(22)24-6-3/h12-15,19H,4-11,16H2,1-3H3
InChIKeyCBJCREOYPIDTBB-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate (CID 57046467) is 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate is CCCCCCCCOc1ccc(OC(=O)C(CC)C(=O)OCC)cc1.
What is the InChIKey of 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate?
The InChIKey is CBJCREOYPIDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-7-8-9-10-11-16-25-17-12-14-18(15-13-17)26-21(23)19(5-2)20(22)24-6-3/h12-15,19H,4-11,16H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate is sourced from PubChem (CID 57046467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).