2-hydroxybutanedioic acid;methyl prop-2-enoate

C8H12O7 — CID 174899831

IUPAC2-hydroxybutanedioic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C4H6O2/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3
InChIKeyRVKBEJWQYGAXBJ-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.75
Rot. Bonds4

About 2-hydroxybutanedioic acid;methyl prop-2-enoate

2-hydroxybutanedioic acid;methyl prop-2-enoate (PubChem CID 174899831) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;methyl prop-2-enoate
PubChem CID174899831
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2-hydroxybutanedioic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C4H6O2/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3
InChIKeyRVKBEJWQYGAXBJ-UHFFFAOYSA-N
XLogP-0.75
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.75
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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Related Compounds

calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174802880
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
CID 174803207
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379
2-hydroxybutanedioic acid;prop-2-en-1-ol
CID 90283079
bis(methyl prop-2-enoate);propane
CID 160610529
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;1-methoxyethanamine
CID 174560192
2-hydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560190
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;methyl prop-2-enoate?
The IUPAC name of 2-hydroxybutanedioic acid;methyl prop-2-enoate (CID 174899831) is 2-hydroxybutanedioic acid;methyl prop-2-enoate.
What is the SMILES notation for 2-hydroxybutanedioic acid;methyl prop-2-enoate?
The canonical SMILES for 2-hydroxybutanedioic acid;methyl prop-2-enoate is C=CC(=O)OC.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;methyl prop-2-enoate?
The InChIKey is RVKBEJWQYGAXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C4H6O2/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3.
What are the key properties of 2-hydroxybutanedioic acid;methyl prop-2-enoate?
2-hydroxybutanedioic acid;methyl prop-2-enoate has a molecular weight of 220.18 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;methyl prop-2-enoate is sourced from PubChem (CID 174899831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).