1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate

C20H28O5 — CID 91709112

IUPAC1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C20H28O5/c1-5-8-11-14-24-18(22)20(6-2,7-3)19(23)25-17-13-10-9-12-16(17)15(4)21/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyCCDGWULJRMGFBH-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.33
Rot. Bonds10

About 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91709112) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91709112
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C20H28O5/c1-5-8-11-14-24-18(22)20(6-2,7-3)19(23)25-17-13-10-9-12-16(17)15(4)21/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyCCDGWULJRMGFBH-UHFFFAOYSA-N
XLogP4.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.33
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

1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710435
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710430
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91709112) is 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C(C)=O.
What is the InChIKey of 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is CCDGWULJRMGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-8-11-14-24-18(22)20(6-2,7-3)19(23)25-17-13-10-9-12-16(17)15(4)21/h9-10,12-13H,5-8,11,14H2,1-4H3.
What are the key properties of 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 348.44 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).