butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate

C10H16O7 — CID 18696406

IUPACbutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C6H10O3.C4H6O4/c1-5(2)6(8)9-4-3-7;5-3(6)1-2-4(7)8/h7H,1,3-4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAGGUVAQPASULHN-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.03
Rot. Bonds6

About butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate

butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 18696406) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID18696406
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namebutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C6H10O3.C4H6O4/c1-5(2)6(8)9-4-3-7;5-3(6)1-2-4(7)8/h7H,1,3-4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAGGUVAQPASULHN-UHFFFAOYSA-N
XLogP0.03
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate (CID 18696406) is butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is AGGUVAQPASULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C4H6O4/c1-5(2)6(8)9-4-3-7;5-3(6)1-2-4(7)8/h7H,1,3-4H2,2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 248.23 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18696406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).