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

C21H40O4 — CID 91706161

IUPAC5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-18(2)17-21(3,4)5/h18H,6-17H2,1-5H3
InChIKeyIIIXMDAMCKXTSK-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds14

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

5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate (PubChem CID 91706161) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
PubChem CID91706161
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-18(2)17-21(3,4)5/h18H,6-17H2,1-5H3
InChIKeyIIIXMDAMCKXTSK-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
CID 91706113
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573

Frequently Asked Questions

What is the IUPAC name of 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate (CID 91706161) is 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)(C)C.
What is the InChIKey of 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate?
The InChIKey is IIIXMDAMCKXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-18(2)17-21(3,4)5/h18H,6-17H2,1-5H3.
What are the key properties of 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate?
5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate is sourced from PubChem (CID 91706161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).