dioctyl 2,2-diethylpropanedioate

C23H44O4 — CID 22468237

IUPACdioctyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-26-21(24)23(7-3,8-4)22(25)27-20-18-16-14-12-10-6-2/h5-20H2,1-4H3
InChIKeyOKACBSPXIUTPSK-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds18

About dioctyl 2,2-diethylpropanedioate

dioctyl 2,2-diethylpropanedioate (PubChem CID 22468237) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dioctyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Namedioctyl 2,2-diethylpropanedioate
PubChem CID22468237
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedioctyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-26-21(24)23(7-3,8-4)22(25)27-20-18-16-14-12-10-6-2/h5-20H2,1-4H3
InChIKeyOKACBSPXIUTPSK-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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-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-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
CID 91709286
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,2-diethylpropanedioate?
The IUPAC name of dioctyl 2,2-diethylpropanedioate (CID 22468237) is dioctyl 2,2-diethylpropanedioate.
What is the SMILES notation for dioctyl 2,2-diethylpropanedioate?
The canonical SMILES for dioctyl 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,2-diethylpropanedioate?
The InChIKey is OKACBSPXIUTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-26-21(24)23(7-3,8-4)22(25)27-20-18-16-14-12-10-6-2/h5-20H2,1-4H3.
What are the key properties of dioctyl 2,2-diethylpropanedioate?
dioctyl 2,2-diethylpropanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,2-diethylpropanedioate is sourced from PubChem (CID 22468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).