butanedioic acid;1-hydroxyethyl prop-2-enoate

C9H14O7 — CID 87633043

IUPACbutanedioic acid;1-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O3.C4H6O4/c1-3-5(7)8-4(2)6;5-3(6)1-2-4(7)8/h3-4,6H,1H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFGCWWZUCXIRPAM-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.01
Rot. Bonds5

About butanedioic acid;1-hydroxyethyl prop-2-enoate

butanedioic acid;1-hydroxyethyl prop-2-enoate (PubChem CID 87633043) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is butanedioic acid;1-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;1-hydroxyethyl prop-2-enoate
PubChem CID87633043
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Namebutanedioic acid;1-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O3.C4H6O4/c1-3-5(7)8-4(2)6;5-3(6)1-2-4(7)8/h3-4,6H,1H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFGCWWZUCXIRPAM-UHFFFAOYSA-N
XLogP-0.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-hydroxyethyl prop-2-enoate?
The IUPAC name of butanedioic acid;1-hydroxyethyl prop-2-enoate (CID 87633043) is butanedioic acid;1-hydroxyethyl prop-2-enoate.
What is the SMILES notation for butanedioic acid;1-hydroxyethyl prop-2-enoate?
The canonical SMILES for butanedioic acid;1-hydroxyethyl prop-2-enoate is C=CC(=O)OC(C)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-hydroxyethyl prop-2-enoate?
The InChIKey is FGCWWZUCXIRPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H6O4/c1-3-5(7)8-4(2)6;5-3(6)1-2-4(7)8/h3-4,6H,1H2,2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-hydroxyethyl prop-2-enoate?
butanedioic acid;1-hydroxyethyl prop-2-enoate has a molecular weight of 234.20 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 87633043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).