7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate

C26H50O4 — CID 91717910

IUPAC7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C26H50O4/c1-6-7-8-9-10-11-12-13-17-20-29-24(27)18-15-14-16-19-25(28)30-22-23(2)21-26(3,4)5/h23H,6-22H2,1-5H3
InChIKeyMAJKMBMSIXNRLO-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.63
Rot. Bonds19

About 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate

7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate (PubChem CID 91717910) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate.

Molecular Properties

Compound Name7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
PubChem CID91717910
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C26H50O4/c1-6-7-8-9-10-11-12-13-17-20-29-24(27)18-15-14-16-19-25(28)30-22-23(2)21-26(3,4)5/h23H,6-22H2,1-5H3
InChIKeyMAJKMBMSIXNRLO-UHFFFAOYSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.63
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-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159

Frequently Asked Questions

What is the IUPAC name of 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate?
The IUPAC name of 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate (CID 91717910) is 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate.
What is the SMILES notation for 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate?
The canonical SMILES for 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate is CCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate?
The InChIKey is MAJKMBMSIXNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-6-7-8-9-10-11-12-13-17-20-29-24(27)18-15-14-16-19-25(28)30-22-23(2)21-26(3,4)5/h23H,6-22H2,1-5H3.
What are the key properties of 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate?
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.63, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate is sourced from PubChem (CID 91717910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).