4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate

C16H22O6 — CID 175437580

IUPAC4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C16H22O6/c1-2-3-9-20-11-12-22-16(19)14-6-4-13(5-7-14)15(18)21-10-8-17/h4-7,17H,2-3,8-12H2,1H3
InChIKeyFHEIZPXVHPVRDF-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.81
Rot. Bonds10

About 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate

4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate (PubChem CID 175437580) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
PubChem CID175437580
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C16H22O6/c1-2-3-9-20-11-12-22-16(19)14-6-4-13(5-7-14)15(18)21-10-8-17/h4-7,17H,2-3,8-12H2,1H3
InChIKeyFHEIZPXVHPVRDF-UHFFFAOYSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
2-butoxyethyl 4-nitrobenzoate
CID 3018330
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-butoxyethyl 4-(diethylaminomethyl)benzoate
CID 100611648
2-nonoxyethyl benzoate
CID 140608587
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
CID 88992818
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate (CID 175437580) is 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate is CCCCOCCOC(=O)c1ccc(C(=O)OCCO)cc1.
What is the InChIKey of 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is FHEIZPXVHPVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-2-3-9-20-11-12-22-16(19)14-6-4-13(5-7-14)15(18)21-10-8-17/h4-7,17H,2-3,8-12H2,1H3.
What are the key properties of 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate?
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 175437580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).