3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate

C19H28O4 — CID 91735522

IUPAC3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1
InChIInChI=1S/C19H28O4/c1-4-7-8-12-22-18(20)16-10-9-11-17(13-16)19(21)23-14-15(5-2)6-3/h9-11,13,15H,4-8,12,14H2,1-3H3
InChIKeyWFELLRXGWXMNGG-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.63
Rot. Bonds10

About 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate

3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate (PubChem CID 91735522) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
PubChem CID91735522
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1
InChIInChI=1S/C19H28O4/c1-4-7-8-12-22-18(20)16-10-9-11-17(13-16)19(21)23-14-15(5-2)6-3/h9-11,13,15H,4-8,12,14H2,1-3H3
InChIKeyWFELLRXGWXMNGG-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.63
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

3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
CID 158448860
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate (CID 91735522) is 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate is CCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1.
What is the InChIKey of 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The InChIKey is WFELLRXGWXMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-7-8-12-22-18(20)16-10-9-11-17(13-16)19(21)23-14-15(5-2)6-3/h9-11,13,15H,4-8,12,14H2,1-3H3.
What are the key properties of 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate?
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91735522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).