bis(1-hydroxypropyl) (E)-but-2-enedioate

C10H16O6 — CID 87089328

IUPACbis(1-hydroxypropyl) (E)-but-2-enedioate
SMILESCCC(O)OC(=O)/C=C/C(=O)OC(O)CC
InChIInChI=1S/C10H16O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h5-8,11-12H,3-4H2,1-2H3/b6-5+
InChIKeyORSWTYMQOMOJGW-AATRIKPKSA-N
MW232.23 g/mol
LogP0.09
Rot. Bonds6

About bis(1-hydroxypropyl) (E)-but-2-enedioate

bis(1-hydroxypropyl) (E)-but-2-enedioate (PubChem CID 87089328) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is bis(1-hydroxypropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-hydroxypropyl) (E)-but-2-enedioate
PubChem CID87089328
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namebis(1-hydroxypropyl) (E)-but-2-enedioate
SMILESCCC(O)OC(=O)/C=C/C(=O)OC(O)CC
InChIInChI=1S/C10H16O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h5-8,11-12H,3-4H2,1-2H3/b6-5+
InChIKeyORSWTYMQOMOJGW-AATRIKPKSA-N
XLogP0.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxypropyl) (E)-but-2-enedioate?
The IUPAC name of bis(1-hydroxypropyl) (E)-but-2-enedioate (CID 87089328) is bis(1-hydroxypropyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-hydroxypropyl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-hydroxypropyl) (E)-but-2-enedioate is CCC(O)OC(=O)/C=C/C(=O)OC(O)CC.
What is the InChIKey of bis(1-hydroxypropyl) (E)-but-2-enedioate?
The InChIKey is ORSWTYMQOMOJGW-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h5-8,11-12H,3-4H2,1-2H3/b6-5+.
What are the key properties of bis(1-hydroxypropyl) (E)-but-2-enedioate?
bis(1-hydroxypropyl) (E)-but-2-enedioate has a molecular weight of 232.23 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxypropyl) (E)-but-2-enedioate is sourced from PubChem (CID 87089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).