bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate

C18H32O6 — CID 88505446

IUPACbis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
SMILESCC(C)CCC(O)COC(=O)/C=C/C(=O)OCC(O)CCC(C)C
InChIInChI=1S/C18H32O6/c1-13(2)5-7-15(19)11-23-17(21)9-10-18(22)24-12-16(20)8-6-14(3)4/h9-10,13-16,19-20H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyABMAJSJYESKPCT-MDZDMXLPSA-N
MW344.45 g/mol
LogP2.22
Rot. Bonds12

About bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate

bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate (PubChem CID 88505446) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
PubChem CID88505446
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Namebis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
SMILESCC(C)CCC(O)COC(=O)/C=C/C(=O)OCC(O)CCC(C)C
InChIInChI=1S/C18H32O6/c1-13(2)5-7-15(19)11-23-17(21)9-10-18(22)24-12-16(20)8-6-14(3)4/h9-10,13-16,19-20H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyABMAJSJYESKPCT-MDZDMXLPSA-N
XLogP2.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate (CID 88505446) is bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate is CC(C)CCC(O)COC(=O)/C=C/C(=O)OCC(O)CCC(C)C.
What is the InChIKey of bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate?
The InChIKey is ABMAJSJYESKPCT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H32O6/c1-13(2)5-7-15(19)11-23-17(21)9-10-18(22)24-12-16(20)8-6-14(3)4/h9-10,13-16,19-20H,5-8,11-12H2,1-4H3/b10-9+.
What are the key properties of bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate?
bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate has a molecular weight of 344.45 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 88505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).