(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid

C7H10O5 — CID 139815489

IUPAC(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h8H,2-3H2,1H3,(H,9,10)(H,11,12)/b5-4+
InChIKeyGYBSNJVVSQSPFC-SNAWJCMRSA-N
MW174.15 g/mol
LogP-0.15
Rot. Bonds4

About (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid

(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid (PubChem CID 139815489) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
PubChem CID139815489
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h8H,2-3H2,1H3,(H,9,10)(H,11,12)/b5-4+
InChIKeyGYBSNJVVSQSPFC-SNAWJCMRSA-N
XLogP-0.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432
2-hex-3-enyl-3-methylbut-2-enedioic acid
CID 175540472
2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
CID 91515688
(Z)-2-methyl-3-non-8-enylbut-2-enedioic acid
CID 71719769
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832
(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
CID 151184176
4-(2-hydroxyethyl)-5-methylhex-4-en-3-one
CID 88562375
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687
(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid
CID 141430800

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid (CID 139815489) is (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid is C/C(C(=O)O)=C(/CCO)C(=O)O.
What is the InChIKey of (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid?
The InChIKey is GYBSNJVVSQSPFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h8H,2-3H2,1H3,(H,9,10)(H,11,12)/b5-4+.
What are the key properties of (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid?
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid has a molecular weight of 174.15 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 139815489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).