bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate

C12H20O8 — CID 88604727

IUPACbis(1,1-dihydroxybutyl) (Z)-but-2-enedioate
SMILESCCCC(O)(O)OC(=O)/C=C\C(=O)OC(O)(O)CCC
InChIInChI=1S/C12H20O8/c1-3-7-11(15,16)19-9(13)5-6-10(14)20-12(17,18)8-4-2/h5-6,15-18H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyILQUUYLMXAHKQT-WAYWQWQTSA-N
MW292.28 g/mol
LogP-0.49
Rot. Bonds8

About bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate

bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate (PubChem CID 88604727) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(1,1-dihydroxybutyl) (Z)-but-2-enedioate
PubChem CID88604727
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Namebis(1,1-dihydroxybutyl) (Z)-but-2-enedioate
SMILESCCCC(O)(O)OC(=O)/C=C\C(=O)OC(O)(O)CCC
InChIInChI=1S/C12H20O8/c1-3-7-11(15,16)19-9(13)5-6-10(14)20-12(17,18)8-4-2/h5-6,15-18H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyILQUUYLMXAHKQT-WAYWQWQTSA-N
XLogP-0.49
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
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

2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607
(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565494
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-(diethoxymethoxy)butane-1,1-diol
CID 146020758
bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
CID 88826242
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate?
The IUPAC name of bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate (CID 88604727) is bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate is CCCC(O)(O)OC(=O)/C=C\C(=O)OC(O)(O)CCC.
What is the InChIKey of bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate?
The InChIKey is ILQUUYLMXAHKQT-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H20O8/c1-3-7-11(15,16)19-9(13)5-6-10(14)20-12(17,18)8-4-2/h5-6,15-18H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate?
bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate has a molecular weight of 292.28 g/mol, XLogP of -0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate is sourced from PubChem (CID 88604727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).