3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal

C8H8O5 — CID 131978017

IUPAC3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal
SMILESC=C1OC(C(C=O)CO)C(=O)C1=O
InChIInChI=1S/C8H8O5/c1-4-6(11)7(12)8(13-4)5(2-9)3-10/h2,5,8,10H,1,3H2
InChIKeySYRYXOYCXMOBJN-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.16
Rot. Bonds3

About 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal

3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal (PubChem CID 131978017) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal.

Molecular Properties

Compound Name3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal
PubChem CID131978017
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal
SMILESC=C1OC(C(C=O)CO)C(=O)C1=O
InChIInChI=1S/C8H8O5/c1-4-6(11)7(12)8(13-4)5(2-9)3-10/h2,5,8,10H,1,3H2
InChIKeySYRYXOYCXMOBJN-UHFFFAOYSA-N
XLogP-1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal?
The IUPAC name of 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal (CID 131978017) is 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal.
What is the SMILES notation for 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal?
The canonical SMILES for 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal is C=C1OC(C(C=O)CO)C(=O)C1=O.
What is the InChIKey of 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal?
The InChIKey is SYRYXOYCXMOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4-6(11)7(12)8(13-4)5(2-9)3-10/h2,5,8,10H,1,3H2.
What are the key properties of 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal?
3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal has a molecular weight of 184.15 g/mol, XLogP of -1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(5-methylidene-3,4-dioxooxolan-2-yl)propanal is sourced from PubChem (CID 131978017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).