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

C25H48O4 — CID 91710280

IUPAC1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h22H,6-21H2,1-5H3
InChIKeyNVLRWCNBFLYTJS-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.24
Rot. Bonds18

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

1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91710280) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91710280
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h22H,6-21H2,1-5H3
InChIKeyNVLRWCNBFLYTJS-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.24
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-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
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
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
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-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate (CID 91710280) is 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is NVLRWCNBFLYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h22H,6-21H2,1-5H3.
What are the key properties of 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.24, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91710280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).