methyl 2-(hydroxymethyl)-3-oxopent-4-enoate

C7H10O4 — CID 91064852

IUPACmethyl 2-(hydroxymethyl)-3-oxopent-4-enoate
SMILESC=CC(=O)C(CO)C(=O)OC
InChIInChI=1S/C7H10O4/c1-3-6(9)5(4-8)7(10)11-2/h3,5,8H,1,4H2,2H3
InChIKeyHUVNJEPFFQPNJN-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.48
Rot. Bonds4

About methyl 2-(hydroxymethyl)-3-oxopent-4-enoate

methyl 2-(hydroxymethyl)-3-oxopent-4-enoate (PubChem CID 91064852) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-3-oxopent-4-enoate
PubChem CID91064852
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 2-(hydroxymethyl)-3-oxopent-4-enoate
SMILESC=CC(=O)C(CO)C(=O)OC
InChIInChI=1S/C7H10O4/c1-3-6(9)5(4-8)7(10)11-2/h3,5,8H,1,4H2,2H3
InChIKeyHUVNJEPFFQPNJN-UHFFFAOYSA-N
XLogP-0.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-3-oxopent-4-enoate?
The IUPAC name of methyl 2-(hydroxymethyl)-3-oxopent-4-enoate (CID 91064852) is methyl 2-(hydroxymethyl)-3-oxopent-4-enoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-3-oxopent-4-enoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-3-oxopent-4-enoate is C=CC(=O)C(CO)C(=O)OC.
What is the InChIKey of methyl 2-(hydroxymethyl)-3-oxopent-4-enoate?
The InChIKey is HUVNJEPFFQPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-6(9)5(4-8)7(10)11-2/h3,5,8H,1,4H2,2H3.
What are the key properties of methyl 2-(hydroxymethyl)-3-oxopent-4-enoate?
methyl 2-(hydroxymethyl)-3-oxopent-4-enoate has a molecular weight of 158.15 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-3-oxopent-4-enoate is sourced from PubChem (CID 91064852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).