bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate

C22H30O4 — CID 171777491

IUPACbis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate
SMILESC=C(CC)COC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCC(=C)CC
InChIInChI=1S/C22H30O4/c1-8-15(3)13-25-20(23)18-11-10-17(22(5,6)7)12-19(18)21(24)26-14-16(4)9-2/h10-12H,3-4,8-9,13-14H2,1-2,5-7H3
InChIKeyHDUZORMNMXSGNY-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.23
Rot. Bonds8

About bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate

bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate (PubChem CID 171777491) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate
PubChem CID171777491
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namebis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate
SMILESC=C(CC)COC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCC(=C)CC
InChIInChI=1S/C22H30O4/c1-8-15(3)13-25-20(23)18-11-10-17(22(5,6)7)12-19(18)21(24)26-14-16(4)9-2/h10-12H,3-4,8-9,13-14H2,1-2,5-7H3
InChIKeyHDUZORMNMXSGNY-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate (CID 171777491) is bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate is C=C(CC)COC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCC(=C)CC.
What is the InChIKey of bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The InChIKey is HDUZORMNMXSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-8-15(3)13-25-20(23)18-11-10-17(22(5,6)7)12-19(18)21(24)26-14-16(4)9-2/h10-12H,3-4,8-9,13-14H2,1-2,5-7H3.
What are the key properties of bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate?
bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 171777491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).