bis(2-hydroxyethyl) (E)-but-2-enedioate

C8H12O6 — CID 14094562

IUPACbis(2-hydroxyethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCO)OCCO
InChIInChI=1S/C8H12O6/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2,9-10H,3-6H2/b2-1+
InChIKeySMPWDQQFZPIOGD-OWOJBTEDSA-N
MW204.18 g/mol
LogP-1.39
Rot. Bonds6

About bis(2-hydroxyethyl) (E)-but-2-enedioate

bis(2-hydroxyethyl) (E)-but-2-enedioate (PubChem CID 14094562) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is bis(2-hydroxyethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) (E)-but-2-enedioate
PubChem CID14094562
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namebis(2-hydroxyethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCO)OCCO
InChIInChI=1S/C8H12O6/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2,9-10H,3-6H2/b2-1+
InChIKeySMPWDQQFZPIOGD-OWOJBTEDSA-N
XLogP-1.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.39
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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Related Compounds

(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
2-hydroxyethyl (E)-9-hydroxynon-2-enoate
CID 86301644
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-hydroxyethyl) (E)-but-2-enedioate (CID 14094562) is bis(2-hydroxyethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-hydroxyethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-hydroxyethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCO)OCCO.
What is the InChIKey of bis(2-hydroxyethyl) (E)-but-2-enedioate?
The InChIKey is SMPWDQQFZPIOGD-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12O6/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2,9-10H,3-6H2/b2-1+.
What are the key properties of bis(2-hydroxyethyl) (E)-but-2-enedioate?
bis(2-hydroxyethyl) (E)-but-2-enedioate has a molecular weight of 204.18 g/mol, XLogP of -1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) (E)-but-2-enedioate is sourced from PubChem (CID 14094562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).