bis(4,4-dihydroxybutyl) (E)-but-2-enedioate

C12H20O8 — CID 88609107

IUPACbis(4,4-dihydroxybutyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCC(O)O)OCCCC(O)O
InChIInChI=1S/C12H20O8/c13-9(14)3-1-7-19-11(17)5-6-12(18)20-8-2-4-10(15)16/h5-6,9-10,13-16H,1-4,7-8H2/b6-5+
InChIKeySWIHGCXQLXYLII-AATRIKPKSA-N
MW292.28 g/mol
LogP-1.19
Rot. Bonds10

About bis(4,4-dihydroxybutyl) (E)-but-2-enedioate

bis(4,4-dihydroxybutyl) (E)-but-2-enedioate (PubChem CID 88609107) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is bis(4,4-dihydroxybutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4,4-dihydroxybutyl) (E)-but-2-enedioate
PubChem CID88609107
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Namebis(4,4-dihydroxybutyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCC(O)O)OCCCC(O)O
InChIInChI=1S/C12H20O8/c13-9(14)3-1-7-19-11(17)5-6-12(18)20-8-2-4-10(15)16/h5-6,9-10,13-16H,1-4,7-8H2/b6-5+
InChIKeySWIHGCXQLXYLII-AATRIKPKSA-N
XLogP-1.19
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
bis(4,4-dihydroxybutyl) oxalate
CID 141373541
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
CID 57489595
CID 57489595
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dihydroxybutyl) (E)-but-2-enedioate?
The IUPAC name of bis(4,4-dihydroxybutyl) (E)-but-2-enedioate (CID 88609107) is bis(4,4-dihydroxybutyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4,4-dihydroxybutyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4,4-dihydroxybutyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCCC(O)O)OCCCC(O)O.
What is the InChIKey of bis(4,4-dihydroxybutyl) (E)-but-2-enedioate?
The InChIKey is SWIHGCXQLXYLII-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O8/c13-9(14)3-1-7-19-11(17)5-6-12(18)20-8-2-4-10(15)16/h5-6,9-10,13-16H,1-4,7-8H2/b6-5+.
What are the key properties of bis(4,4-dihydroxybutyl) (E)-but-2-enedioate?
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate has a molecular weight of 292.28 g/mol, XLogP of -1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dihydroxybutyl) (E)-but-2-enedioate is sourced from PubChem (CID 88609107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).