1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate

C20H30O4 — CID 525136

IUPAC1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C20H30O4/c1-3-5-7-8-9-10-15-24-20(22)18-13-11-12-17(16-18)19(21)23-14-6-4-2/h11-13,16H,3-10,14-15H2,1-2H3
InChIKeyKSYGRHAEZGGZGL-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.16
Rot. Bonds12

About 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate

1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate (PubChem CID 525136) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate
PubChem CID525136
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C20H30O4/c1-3-5-7-8-9-10-15-24-20(22)18-13-11-12-17(16-18)19(21)23-14-6-4-2/h11-13,16H,3-10,14-15H2,1-2H3
InChIKeyKSYGRHAEZGGZGL-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate (CID 525136) is 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)c1.
What is the InChIKey of 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate?
The InChIKey is KSYGRHAEZGGZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-5-7-8-9-10-15-24-20(22)18-13-11-12-17(16-18)19(21)23-14-6-4-2/h11-13,16H,3-10,14-15H2,1-2H3.
What are the key properties of 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate?
1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).