dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate

C29H38O13 — CID 159988361

IUPACdimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
SMILESCCCOCCOc1ccc(C(=O)OC)c(C(=O)OC)c1.COC(=O)c1ccc(OCCOCCO)cc1C(=O)OC
InChIInChI=1S/C15H20O6.C14H18O7/c1-4-7-20-8-9-21-11-5-6-12(14(16)18-2)13(10-11)15(17)19-3;1-18-13(16)11-4-3-10(9-12(11)14(17)19-2)21-8-7-20-6-5-15/h5-6,10H,4,7-9H2,1-3H3;3-4,9,15H,5-8H2,1-2H3
InChIKeyOGPUZSPVQKXMKW-UHFFFAOYSA-N
MW594.61 g/mol
LogP2.71
Rot. Bonds16

About dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate

dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate (PubChem CID 159988361) has the molecular formula C29H38O13 and a molecular weight of 594.61 g/mol. Its IUPAC name is dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
PubChem CID159988361
Molecular FormulaC29H38O13
Molecular Weight594.61 g/mol
Exact Mass594.23
IUPAC Namedimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
SMILESCCCOCCOc1ccc(C(=O)OC)c(C(=O)OC)c1.COC(=O)c1ccc(OCCOCCO)cc1C(=O)OC
InChIInChI=1S/C15H20O6.C14H18O7/c1-4-7-20-8-9-21-11-5-6-12(14(16)18-2)13(10-11)15(17)19-3;1-18-13(16)11-4-3-10(9-12(11)14(17)19-2)21-8-7-20-6-5-15/h5-6,10H,4,7-9H2,1-3H3;3-4,9,15H,5-8H2,1-2H3
InChIKeyOGPUZSPVQKXMKW-UHFFFAOYSA-N
XLogP2.71
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 6-[2-(2-hydroxyethoxy)ethoxy]-2-(2-methoxy-2-oxoethyl)pyridine-3-carboxylate
CID 167833497
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 2-fluoro-4-octoxybenzoate
CID 59683755

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate (CID 159988361) is dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate is CCCOCCOc1ccc(C(=O)OC)c(C(=O)OC)c1.COC(=O)c1ccc(OCCOCCO)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate?
The InChIKey is OGPUZSPVQKXMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C14H18O7/c1-4-7-20-8-9-21-11-5-6-12(14(16)18-2)13(10-11)15(17)19-3;1-18-13(16)11-4-3-10(9-12(11)14(17)19-2)21-8-7-20-6-5-15/h5-6,10H,4,7-9H2,1-3H3;3-4,9,15H,5-8H2,1-2H3.
What are the key properties of dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate?
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate has a molecular weight of 594.61 g/mol, XLogP of 2.71, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 159988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).