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

C27H44O4 — CID 91724448

IUPAC3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1
InChIInChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-30-26(28)24-18-17-19-25(21-24)27(29)31-22-23(5-2)6-3/h17-19,21,23H,4-16,20,22H2,1-3H3
InChIKeyPBWDZEVZNPIKAU-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.75
Rot. Bonds18

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

3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate (PubChem CID 91724448) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
PubChem CID91724448
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1
InChIInChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-30-26(28)24-18-17-19-25(21-24)27(29)31-22-23(5-2)6-3/h17-19,21,23H,4-16,20,22H2,1-3H3
InChIKeyPBWDZEVZNPIKAU-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
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-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-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate (CID 91724448) is 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)c1.
What is the InChIKey of 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The InChIKey is PBWDZEVZNPIKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-30-26(28)24-18-17-19-25(21-24)27(29)31-22-23(5-2)6-3/h17-19,21,23H,4-16,20,22H2,1-3H3.
What are the key properties of 3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 7.75, 18 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-tridecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).