dioctan-2-yl 2,2-diethylpropanedioate

C23H44O4 — CID 91709739

IUPACdioctan-2-yl 2,2-diethylpropanedioate
SMILESCCCCCCC(C)OC(=O)C(CC)(CC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C23H44O4/c1-7-11-13-15-17-19(5)26-21(24)23(9-3,10-4)22(25)27-20(6)18-16-14-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeySSWHDFOWSMCOKF-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds16

About dioctan-2-yl 2,2-diethylpropanedioate

dioctan-2-yl 2,2-diethylpropanedioate (PubChem CID 91709739) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dioctan-2-yl 2,2-diethylpropanedioate.

Molecular Properties

Compound Namedioctan-2-yl 2,2-diethylpropanedioate
PubChem CID91709739
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedioctan-2-yl 2,2-diethylpropanedioate
SMILESCCCCCCC(C)OC(=O)C(CC)(CC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C23H44O4/c1-7-11-13-15-17-19(5)26-21(24)23(9-3,10-4)22(25)27-20(6)18-16-14-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeySSWHDFOWSMCOKF-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
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'}

Analyze dioctan-2-yl 2,2-diethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
CID 91709569
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
decan-2-yl 2-hydroxypropanoate
CID 118918104
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256

Frequently Asked Questions

What is the IUPAC name of dioctan-2-yl 2,2-diethylpropanedioate?
The IUPAC name of dioctan-2-yl 2,2-diethylpropanedioate (CID 91709739) is dioctan-2-yl 2,2-diethylpropanedioate.
What is the SMILES notation for dioctan-2-yl 2,2-diethylpropanedioate?
The canonical SMILES for dioctan-2-yl 2,2-diethylpropanedioate is CCCCCCC(C)OC(=O)C(CC)(CC)C(=O)OC(C)CCCCCC.
What is the InChIKey of dioctan-2-yl 2,2-diethylpropanedioate?
The InChIKey is SSWHDFOWSMCOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-11-13-15-17-19(5)26-21(24)23(9-3,10-4)22(25)27-20(6)18-16-14-12-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of dioctan-2-yl 2,2-diethylpropanedioate?
dioctan-2-yl 2,2-diethylpropanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-2-yl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).