bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate

C17H20O8 — CID 139628999

IUPACbis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate
SMILESC=CC(=O)c1c(CCO)ccc(C(=O)OC(C)O)c1C(=O)OC(C)O
InChIInChI=1S/C17H20O8/c1-4-13(21)14-11(7-8-18)5-6-12(16(22)24-9(2)19)15(14)17(23)25-10(3)20/h4-6,9-10,18-20H,1,7-8H2,2-3H3
InChIKeyJWCQHROVOAOYQP-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.58
Rot. Bonds8

About bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate

bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate (PubChem CID 139628999) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate
PubChem CID139628999
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Namebis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate
SMILESC=CC(=O)c1c(CCO)ccc(C(=O)OC(C)O)c1C(=O)OC(C)O
InChIInChI=1S/C17H20O8/c1-4-13(21)14-11(7-8-18)5-6-12(16(22)24-9(2)19)15(14)17(23)25-10(3)20/h4-6,9-10,18-20H,1,7-8H2,2-3H3
InChIKeyJWCQHROVOAOYQP-UHFFFAOYSA-N
XLogP0.58
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate
CID 139626180
1-(3-ethoxy-2-prop-2-enoyl-6-propylphenyl)prop-2-en-1-one
CID 141071833
bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate
CID 141450792
1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one
CID 69477128
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 79547960
2,4-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 22937154
1-(2,4,6-triethylphenyl)prop-2-en-1-one
CID 103522560
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
5-(difluoromethoxy)-2-(2-hydroxyethyl)benzamide
CID 173469692
1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one
CID 176716175
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate (CID 139628999) is bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate is C=CC(=O)c1c(CCO)ccc(C(=O)OC(C)O)c1C(=O)OC(C)O.
What is the InChIKey of bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate?
The InChIKey is JWCQHROVOAOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-4-13(21)14-11(7-8-18)5-6-12(16(22)24-9(2)19)15(14)17(23)25-10(3)20/h4-6,9-10,18-20H,1,7-8H2,2-3H3.
What are the key properties of bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate?
bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate has a molecular weight of 352.34 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyethyl) 4-(2-hydroxyethyl)-3-prop-2-enoylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 139628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).