1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate

C25H48O4 — CID 91707746

IUPAC1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h23H,4-22H2,1-3H3
InChIKeyMWMNPMWLMNQXJK-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate

1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91707746) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91707746
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h23H,4-22H2,1-3H3
InChIKeyMWMNPMWLMNQXJK-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate 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

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate (CID 91707746) is 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is MWMNPMWLMNQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h23H,4-22H2,1-3H3.
What are the key properties of 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate?
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91707746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).