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

C20H30O6 — CID 8345

IUPACbis(2-butoxyethyl) benzene-1,2-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
InChIInChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChIKeyCMCJNODIWQEOAI-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.63
Rot. Bonds14

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

bis(2-butoxyethyl) benzene-1,2-dicarboxylate (PubChem CID 8345) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(2-butoxyethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-butoxyethyl) benzene-1,2-dicarboxylate
PubChem CID8345
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(2-butoxyethyl) benzene-1,2-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
InChIInChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChIKeyCMCJNODIWQEOAI-UHFFFAOYSA-N
XLogP3.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-butoxyethyl) benzene-1,2-dicarboxylate (CID 8345) is bis(2-butoxyethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-butoxyethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-butoxyethyl) benzene-1,2-dicarboxylate is CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC.
What is the InChIKey of bis(2-butoxyethyl) benzene-1,2-dicarboxylate?
The InChIKey is CMCJNODIWQEOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) benzene-1,2-dicarboxylate?
bis(2-butoxyethyl) benzene-1,2-dicarboxylate has a molecular weight of 366.45 g/mol, XLogP of 3.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 8345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).