bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol

C19H22O8 — CID 66700398

IUPACbis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.O=C(OCCO)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14O6.C7H8O2/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14;1-5-3-2-4-6(8)7(5)9/h1-4,13-14H,5-8H2;2-4,8-9H,1H3
InChIKeyBZBHFNWBMOQOKB-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.39
Rot. Bonds6

About bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol

bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol (PubChem CID 66700398) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol.

Molecular Properties

Compound Namebis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol
PubChem CID66700398
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Namebis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.O=C(OCCO)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14O6.C7H8O2/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14;1-5-3-2-4-6(8)7(5)9/h1-4,13-14H,5-8H2;2-4,8-9H,1H3
InChIKeyBZBHFNWBMOQOKB-UHFFFAOYSA-N
XLogP1.39
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
ethene;4-(2-hydroxyethoxycarbonyl)benzenecarboperoxoic acid
CID 161199390
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
2-hydroxyethyl 4-(2-hydroxyethoxymethyl)benzoate
CID 69170087
2-hydroxyethyl 4-chloro-3,5-dimethylbenzoate
CID 177306970
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
CID 122524322
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol?
The IUPAC name of bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol (CID 66700398) is bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol.
What is the SMILES notation for bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol?
The canonical SMILES for bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol is Cc1cccc(O)c1O.O=C(OCCO)c1ccc(C(=O)OCCO)cc1.
What is the InChIKey of bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol?
The InChIKey is BZBHFNWBMOQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6.C7H8O2/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14;1-5-3-2-4-6(8)7(5)9/h1-4,13-14H,5-8H2;2-4,8-9H,1H3.
What are the key properties of bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol?
bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol has a molecular weight of 378.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol is sourced from PubChem (CID 66700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).