4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate

C21H40O5 — CID 91694095

IUPAC4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCOC
InChIInChI=1S/C21H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-20(22)15-16-21(23)26-19-18-24-2/h3-19H2,1-2H3
InChIKeyVAPRNROGGCGCTM-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.20
Rot. Bonds19

About 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate

4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate (PubChem CID 91694095) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
PubChem CID91694095
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCOC
InChIInChI=1S/C21H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-20(22)15-16-21(23)26-19-18-24-2/h3-19H2,1-2H3
InChIKeyVAPRNROGGCGCTM-UHFFFAOYSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.20
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
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
heptyl 3-methoxypropanoate
CID 101326094
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
heptyl 6-methoxyhexanoate
CID 134561585
2-methoxyethyl octanoate
CID 14009347
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl 8-methoxyoctanoate
CID 155647547
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate?
The IUPAC name of 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate (CID 91694095) is 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCOC.
What is the InChIKey of 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate?
The InChIKey is VAPRNROGGCGCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-20(22)15-16-21(23)26-19-18-24-2/h3-19H2,1-2H3.
What are the key properties of 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate?
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate has a molecular weight of 372.55 g/mol, XLogP of 5.20, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate is sourced from PubChem (CID 91694095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).