(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate

C8H10O4 — CID 88703980

IUPAC(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CO)C(=O)C=C
InChIInChI=1S/C8H10O4/c1-3-6(10)7(5-9)12-8(11)4-2/h3-4,7,9H,1-2,5H2
InChIKeySGDNFKJOGDLHOH-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.17
Rot. Bonds5

About (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate

(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate (PubChem CID 88703980) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate
PubChem CID88703980
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CO)C(=O)C=C
InChIInChI=1S/C8H10O4/c1-3-6(10)7(5-9)12-8(11)4-2/h3-4,7,9H,1-2,5H2
InChIKeySGDNFKJOGDLHOH-UHFFFAOYSA-N
XLogP-0.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate?
The IUPAC name of (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate (CID 88703980) is (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate.
What is the SMILES notation for (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate?
The canonical SMILES for (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate is C=CC(=O)OC(CO)C(=O)C=C.
What is the InChIKey of (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate?
The InChIKey is SGDNFKJOGDLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-6(10)7(5-9)12-8(11)4-2/h3-4,7,9H,1-2,5H2.
What are the key properties of (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate?
(1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate has a molecular weight of 170.16 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate is sourced from PubChem (CID 88703980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).