5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate

C20H38O4 — CID 91706104

IUPAC5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-7-9-11-17(8-2)14-23-18(21)12-10-13-19(22)24-20(15(3)4)16(5)6/h15-17,20H,7-14H2,1-6H3
InChIKeyVOQIUEARBRVCPB-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.14
Rot. Bonds13

About 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate

5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706104) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91706104
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-7-9-11-17(8-2)14-23-18(21)12-10-13-19(22)24-20(15(3)4)16(5)6/h15-17,20H,7-14H2,1-6H3
InChIKeyVOQIUEARBRVCPB-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 5-methylhexanoate
CID 129117635
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-ethylhexyl 4-methylpentanoate
CID 134988368
1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91701982
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate (CID 91706104) is 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is VOQIUEARBRVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-9-11-17(8-2)14-23-18(21)12-10-13-19(22)24-20(15(3)4)16(5)6/h15-17,20H,7-14H2,1-6H3.
What are the key properties of 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).