5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate

C20H38O4 — CID 91708758

IUPAC5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C20H38O4/c1-5-9-10-16-23-19(21)12-11-13-20(22)24-18(8-4)15-14-17(6-2)7-3/h17-18H,5-16H2,1-4H3
InChIKeyUHNJULXMWQVNAU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds15

About 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate

5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate (PubChem CID 91708758) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
PubChem CID91708758
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C20H38O4/c1-5-9-10-16-23-19(21)12-11-13-20(22)24-18(8-4)15-14-17(6-2)7-3/h17-18H,5-16H2,1-4H3
InChIKeyUHNJULXMWQVNAU-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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

4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
CID 91702759
4-O-(6-ethyloctan-3-yl) 1-O-hexyl butanedioate
CID 91701996
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240

Frequently Asked Questions

What is the IUPAC name of 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate (CID 91708758) is 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate?
The InChIKey is UHNJULXMWQVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-9-10-16-23-19(21)12-11-13-20(22)24-18(8-4)15-14-17(6-2)7-3/h17-18H,5-16H2,1-4H3.
What are the key properties of 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate?
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).