1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate

C16H22O4 — CID 154264600

IUPAC1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O4/c1-5-6-11-19-14(17)12-9-7-8-10-13(12)15(18)20-16(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyNIEUMCOYTGNZDL-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds5

About 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate

1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate (PubChem CID 154264600) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
PubChem CID154264600
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O4/c1-5-6-11-19-14(17)12-9-7-8-10-13(12)15(18)20-16(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyNIEUMCOYTGNZDL-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
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

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate (CID 154264600) is 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate?
The InChIKey is NIEUMCOYTGNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-6-11-19-14(17)12-9-7-8-10-13(12)15(18)20-16(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate?
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 154264600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).