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

C17H32O4 — CID 91702561

IUPAC4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C17H32O4/c1-5-13-20-16(18)11-12-17(19)21-15(8-4)10-9-14(6-2)7-3/h14-15H,5-13H2,1-4H3
InChIKeyLXCOVLJFZXTESU-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds12

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

4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate (PubChem CID 91702561) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
PubChem CID91702561
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C17H32O4/c1-5-13-20-16(18)11-12-17(19)21-15(8-4)10-9-14(6-2)7-3/h14-15H,5-13H2,1-4H3
InChIKeyLXCOVLJFZXTESU-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
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
10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
CID 91729116
6-ethyloctan-3-yl 5-chloropentanoate
CID 544314
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate (CID 91702561) is 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate?
The InChIKey is LXCOVLJFZXTESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-13-20-16(18)11-12-17(19)21-15(8-4)10-9-14(6-2)7-3/h14-15H,5-13H2,1-4H3.
What are the key properties of 4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate?
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 12 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-propyl butanedioate is sourced from PubChem (CID 91702561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).