5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate

C24H46O4 — CID 91706597

IUPAC5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)18-17-19-23(26)28-21-24(2,3)4/h5-21H2,1-4H3
InChIKeyGJRPWALVSOJRMF-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds18

About 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate

5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate (PubChem CID 91706597) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
PubChem CID91706597
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)18-17-19-23(26)28-21-24(2,3)4/h5-21H2,1-4H3
InChIKeyGJRPWALVSOJRMF-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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

10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
2,2-dimethylpropyl tetradecanoate
CID 14402139
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
CID 91696026
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate (CID 91706597) is 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)(C)C.
What is the InChIKey of 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate?
The InChIKey is GJRPWALVSOJRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)18-17-19-23(26)28-21-24(2,3)4/h5-21H2,1-4H3.
What are the key properties of 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate?
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate is sourced from PubChem (CID 91706597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).