4-O-(2-ethoxyethyl) 1-O-octyl butanedioate

C16H30O5 — CID 91701867

IUPAC4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCCOCC
InChIInChI=1S/C16H30O5/c1-3-5-6-7-8-9-12-20-15(17)10-11-16(18)21-14-13-19-4-2/h3-14H2,1-2H3
InChIKeySHHWWYNTXLRDEV-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.25
Rot. Bonds14

About 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate

4-O-(2-ethoxyethyl) 1-O-octyl butanedioate (PubChem CID 91701867) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
PubChem CID91701867
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCCOCC
InChIInChI=1S/C16H30O5/c1-3-5-6-7-8-9-12-20-15(17)10-11-16(18)21-14-13-19-4-2/h3-14H2,1-2H3
InChIKeySHHWWYNTXLRDEV-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.25
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-ethoxyethyl) 1-O-hexyl decanedioate
CID 91739044
5-O-(2-ethoxyethyl) 1-O-heptyl pentanedioate
CID 91706629
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
octyl 4-ethoxybutanoate
CID 134561601
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
1-O-butyl 4-O-heptyl butanedioate
CID 91701655

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate?
The IUPAC name of 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate (CID 91701867) is 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate?
The canonical SMILES for 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)OCCOCC.
What is the InChIKey of 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate?
The InChIKey is SHHWWYNTXLRDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-3-5-6-7-8-9-12-20-15(17)10-11-16(18)21-14-13-19-4-2/h3-14H2,1-2H3.
What are the key properties of 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate?
4-O-(2-ethoxyethyl) 1-O-octyl butanedioate has a molecular weight of 302.41 g/mol, XLogP of 3.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethoxyethyl) 1-O-octyl butanedioate is sourced from PubChem (CID 91701867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).