1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate

C23H36O4 — CID 91703204

IUPAC1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCc1ccccc1
InChIInChI=1S/C23H36O4/c1-4-7-8-9-10-14-18-26-21(24)23(5-2,6-3)22(25)27-19-17-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3
InChIKeyCYBUCJKNEOQWDB-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.48
Rot. Bonds14

About 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate

1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate (PubChem CID 91703204) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
PubChem CID91703204
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCc1ccccc1
InChIInChI=1S/C23H36O4/c1-4-7-8-9-10-14-18-26-21(24)23(5-2,6-3)22(25)27-19-17-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3
InChIKeyCYBUCJKNEOQWDB-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate (CID 91703204) is 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The InChIKey is CYBUCJKNEOQWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-7-8-9-10-14-18-26-21(24)23(5-2,6-3)22(25)27-19-17-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3.
What are the key properties of 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91703204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).