bis(2-methylpropyl) benzene-1,2-dicarboxylate

C16H22O4 — CID 6782

IUPACbis(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyMGWAVDBGNNKXQV-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.31
Rot. Bonds6

About bis(2-methylpropyl) benzene-1,2-dicarboxylate

bis(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 6782) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is bis(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID6782
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namebis(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyMGWAVDBGNNKXQV-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) benzene-1,2-dicarboxylate (CID 6782) is bis(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is MGWAVDBGNNKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of bis(2-methylpropyl) benzene-1,2-dicarboxylate?
bis(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).