4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate

C17H24O4 — CID 91730701

IUPAC4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCC(CC)CC)cc1
InChIInChI=1S/C17H24O4/c1-4-11-20-16(18)14-7-9-15(10-8-14)17(19)21-12-13(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyVMJRBROEKTZIKG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.85
Rot. Bonds8

About 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate

4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91730701) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91730701
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCC(CC)CC)cc1
InChIInChI=1S/C17H24O4/c1-4-11-20-16(18)14-7-9-15(10-8-14)17(19)21-12-13(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyVMJRBROEKTZIKG-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
potassium 4-propoxycarbonylphenolate
CID 23662516
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate (CID 91730701) is 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OCC(CC)CC)cc1.
What is the InChIKey of 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is VMJRBROEKTZIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-11-20-16(18)14-7-9-15(10-8-14)17(19)21-12-13(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate?
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).