but-2-enedioic acid;2-hydroxyethyl prop-2-enoate

C9H12O7 — CID 173025199

IUPACbut-2-enedioic acid;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H8O3.C4H4O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyDKFDEXZGNOUTHT-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.58
Rot. Bonds5

About but-2-enedioic acid;2-hydroxyethyl prop-2-enoate

but-2-enedioic acid;2-hydroxyethyl prop-2-enoate (PubChem CID 173025199) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is but-2-enedioic acid;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namebut-2-enedioic acid;2-hydroxyethyl prop-2-enoate
PubChem CID173025199
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namebut-2-enedioic acid;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H8O3.C4H4O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyDKFDEXZGNOUTHT-UHFFFAOYSA-N
XLogP-0.58
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;2-hydroxyethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(carbamoylamino)-4-oxobut-2-enoic acid;2-hydroxyethyl prop-2-enoate
CID 86757520
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
CID 159827497
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
carbamoylcarbamic acid;2-hydroxyethyl prop-2-enoate
CID 87408643
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-hydroxyethyl prop-2-enoate?
The IUPAC name of but-2-enedioic acid;2-hydroxyethyl prop-2-enoate (CID 173025199) is but-2-enedioic acid;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for but-2-enedioic acid;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for but-2-enedioic acid;2-hydroxyethyl prop-2-enoate is C=CC(=O)OCCO.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-hydroxyethyl prop-2-enoate?
The InChIKey is DKFDEXZGNOUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H4O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-hydroxyethyl prop-2-enoate?
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate has a molecular weight of 232.19 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 173025199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).