4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate

C19H36O4 — CID 91702759

IUPAC4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C19H36O4/c1-5-9-10-15-22-18(20)13-14-19(21)23-17(8-4)12-11-16(6-2)7-3/h16-17H,5-15H2,1-4H3
InChIKeyHKXIUUKYUAYPSY-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds14

About 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate

4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate (PubChem CID 91702759) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
PubChem CID91702759
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C19H36O4/c1-5-9-10-15-22-18(20)13-14-19(21)23-17(8-4)12-11-16(6-2)7-3/h16-17H,5-15H2,1-4H3
InChIKeyHKXIUUKYUAYPSY-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
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-hexyl butanedioate
CID 91701996
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
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-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
dioctan-3-yl butanedioate
CID 22101652
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128

Frequently Asked Questions

What is the IUPAC name of 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate?
The IUPAC name of 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate (CID 91702759) is 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate?
The InChIKey is HKXIUUKYUAYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-9-10-15-22-18(20)13-14-19(21)23-17(8-4)12-11-16(6-2)7-3/h16-17H,5-15H2,1-4H3.
What are the key properties of 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate?
4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate is sourced from PubChem (CID 91702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).