ethyl (Z)-3-hydroxybut-2-enoate

C6H10O3 — CID 54682338

IUPACethyl (Z)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(/C)O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-
InChIKeyROBJRQHNPKJRFH-PLNGDYQASA-N
MW130.14 g/mol
LogP1.01
Rot. Bonds2

About ethyl (Z)-3-hydroxybut-2-enoate

ethyl (Z)-3-hydroxybut-2-enoate (PubChem CID 54682338) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxybut-2-enoate
PubChem CID54682338
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameethyl (Z)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(/C)O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-
InChIKeyROBJRQHNPKJRFH-PLNGDYQASA-N
XLogP1.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxybut-2-enoate (CID 54682338) is ethyl (Z)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxybut-2-enoate is CCOC(=O)/C=C(/C)O.
What is the InChIKey of ethyl (Z)-3-hydroxybut-2-enoate?
The InChIKey is ROBJRQHNPKJRFH-PLNGDYQASA-N. The full InChI is InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-.
What are the key properties of ethyl (Z)-3-hydroxybut-2-enoate?
ethyl (Z)-3-hydroxybut-2-enoate has a molecular weight of 130.14 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxybut-2-enoate is sourced from PubChem (CID 54682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).