bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate

C14H24O8 — CID 6450435

IUPACbis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
SMILESCC(CO)(CO)COC(=O)/C=C/C(=O)OCC(C)(CO)CO
InChIInChI=1S/C14H24O8/c1-13(5-15,6-16)9-21-11(19)3-4-12(20)22-10-14(2,7-17)8-18/h3-4,15-18H,5-10H2,1-2H3/b4-3+
InChIKeySGYWYFVTGBVUJD-ONEGZZNKSA-N
MW320.34 g/mol
LogP-1.39
Rot. Bonds10

About bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate

bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate (PubChem CID 6450435) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
PubChem CID6450435
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Namebis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
SMILESCC(CO)(CO)COC(=O)/C=C/C(=O)OCC(C)(CO)CO
InChIInChI=1S/C14H24O8/c1-13(5-15,6-16)9-21-11(19)3-4-12(20)22-10-14(2,7-17)8-18/h3-4,15-18H,5-10H2,1-2H3/b4-3+
InChIKeySGYWYFVTGBVUJD-ONEGZZNKSA-N
XLogP-1.39
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 88836789
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
CID 20815901
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664328
bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
CID 126633310
bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
CID 126702966
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748

Frequently Asked Questions

What is the IUPAC name of bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate?
The IUPAC name of bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate (CID 6450435) is bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate?
The canonical SMILES for bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate is CC(CO)(CO)COC(=O)/C=C/C(=O)OCC(C)(CO)CO.
What is the InChIKey of bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate?
The InChIKey is SGYWYFVTGBVUJD-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H24O8/c1-13(5-15,6-16)9-21-11(19)3-4-12(20)22-10-14(2,7-17)8-18/h3-4,15-18H,5-10H2,1-2H3/b4-3+.
What are the key properties of bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate?
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate has a molecular weight of 320.34 g/mol, XLogP of -1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate is sourced from PubChem (CID 6450435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).