1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate

C22H42O4 — CID 91710536

IUPAC1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-16-25-20(23)14-15-21(24)26-18-19(2)17-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyRBSSIPQTWWERMJ-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.07
Rot. Bonds15

About 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate

1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91710536) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91710536
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-16-25-20(23)14-15-21(24)26-18-19(2)17-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyRBSSIPQTWWERMJ-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.07
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
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate (CID 91710536) is 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is RBSSIPQTWWERMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-16-25-20(23)14-15-21(24)26-18-19(2)17-22(3,4)5/h19H,6-18H2,1-5H3.
What are the key properties of 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91710536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).