5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate

C22H42O5 — CID 91706373

IUPAC5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCOC
InChIInChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21(23)16-15-17-22(24)27-20-19-25-2/h3-20H2,1-2H3
InChIKeyXJEYMNULHDDVKJ-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.59
Rot. Bonds20

About 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate

5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate (PubChem CID 91706373) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
PubChem CID91706373
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCOC
InChIInChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21(23)16-15-17-22(24)27-20-19-25-2/h3-20H2,1-2H3
InChIKeyXJEYMNULHDDVKJ-UHFFFAOYSA-N
XLogP5.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
heptyl 6-methoxyhexanoate
CID 134561585
2-methoxyethyl octanoate
CID 14009347
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
heptyl 3-methoxypropanoate
CID 101326094
butyl 8-methoxyoctanoate
CID 155647547
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate (CID 91706373) is 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCOC.
What is the InChIKey of 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate?
The InChIKey is XJEYMNULHDDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21(23)16-15-17-22(24)27-20-19-25-2/h3-20H2,1-2H3.
What are the key properties of 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate?
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate has a molecular weight of 386.57 g/mol, XLogP of 5.59, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate is sourced from PubChem (CID 91706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).