diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

C23H42O5 — CID 11223278

IUPACdiethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-7-27-20(25)22(3,4)17-13-9-11-15-19(24)16-12-10-14-18-23(5,6)21(26)28-8-2/h7-18H2,1-6H3
InChIKeyLDURYVDWYUCWGK-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.64
Rot. Bonds16

About diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate (PubChem CID 11223278) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate.

Molecular Properties

Compound Namediethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
PubChem CID11223278
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namediethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-7-27-20(25)22(3,4)17-13-9-11-15-19(24)16-12-10-14-18-23(5,6)21(26)28-8-2/h7-18H2,1-6H3
InChIKeyLDURYVDWYUCWGK-UHFFFAOYSA-N
XLogP5.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The IUPAC name of diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate (CID 11223278) is diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate.
What is the SMILES notation for diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The canonical SMILES for diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate is CCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The InChIKey is LDURYVDWYUCWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-7-27-20(25)22(3,4)17-13-9-11-15-19(24)16-12-10-14-18-23(5,6)21(26)28-8-2/h7-18H2,1-6H3.
What are the key properties of diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate has a molecular weight of 398.58 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate is sourced from PubChem (CID 11223278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).