butanedioic acid;2-hydroxyethyl prop-2-enoate

C9H14O7 — CID 87633044

IUPACbutanedioic acid;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O3.C4H6O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyLEGQLTDQIQOYDC-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.36
Rot. Bonds6

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

butanedioic acid;2-hydroxyethyl prop-2-enoate (PubChem CID 87633044) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is butanedioic acid;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;2-hydroxyethyl prop-2-enoate
PubChem CID87633044
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Namebutanedioic acid;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O3.C4H6O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyLEGQLTDQIQOYDC-UHFFFAOYSA-N
XLogP-0.36
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.36
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

Acryloyloxyethyl succinate
CID 175956
2,2,3,3-Tetrafluoro-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 146181560
1,1-Difluoroethene;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 158171503
Butanoic acid, 4-[(1-oxo-2-propenyl)oxy]-
CID 9942211
4-Oxo-4-(3-prop-2-enoyloxypropoxy)butanoic acid
CID 13750680
4-Oxo-4-(2-prop-2-enoxyethoxy)butanoic acid
CID 18551471
Butanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 18696406
4-Oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid
CID 19370068
(2,3-Dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428969
(3,3-Dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429001
(3-Hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429002
4-Oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid
CID 19983290

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-hydroxyethyl prop-2-enoate?
The IUPAC name of butanedioic acid;2-hydroxyethyl prop-2-enoate (CID 87633044) is butanedioic acid;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for butanedioic acid;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for butanedioic acid;2-hydroxyethyl prop-2-enoate is C=CC(=O)OCCO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-hydroxyethyl prop-2-enoate?
The InChIKey is LEGQLTDQIQOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H6O4/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8/h2,6H,1,3-4H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-hydroxyethyl prop-2-enoate?
butanedioic acid;2-hydroxyethyl prop-2-enoate has a molecular weight of 234.20 g/mol, XLogP of -0.36, 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 prop-2-enoate is sourced from PubChem (CID 87633044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).