3-hydroxy-3,3-dimethoxy-2-oxopropanal

C5H8O5 — CID 88807030

IUPAC3-hydroxy-3,3-dimethoxy-2-oxopropanal
SMILESCOC(O)(OC)C(=O)C=O
InChIInChI=1S/C5H8O5/c1-9-5(8,10-2)4(7)3-6/h3,8H,1-2H3
InChIKeyDMGQIDSSSDYMQH-UHFFFAOYSA-N
MW148.11 g/mol
LogP-1.31
Rot. Bonds4

About 3-hydroxy-3,3-dimethoxy-2-oxopropanal

3-hydroxy-3,3-dimethoxy-2-oxopropanal (PubChem CID 88807030) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is 3-hydroxy-3,3-dimethoxy-2-oxopropanal.

Molecular Properties

Compound Name3-hydroxy-3,3-dimethoxy-2-oxopropanal
PubChem CID88807030
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name3-hydroxy-3,3-dimethoxy-2-oxopropanal
SMILESCOC(O)(OC)C(=O)C=O
InChIInChI=1S/C5H8O5/c1-9-5(8,10-2)4(7)3-6/h3,8H,1-2H3
InChIKeyDMGQIDSSSDYMQH-UHFFFAOYSA-N
XLogP-1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
2-ethyl-2-hydroxy-3,4-dioxobutanoic acid
CID 174981492
methanol;methyl 2-oxoacetate
CID 87864048
2-methoxyacetic acid;oxaldehydic acid
CID 159112040
methanolate;methyl 2-oxoacetate
CID 86741332
1-hydroxy-4,4-dimethoxypent-1-en-3-one
CID 73042602
(Z)-2,3-dimethoxybut-2-enedial
CID 89174688
trimethoxymethanol
CID 22386239
3-hydroxy-2-(iodomethylidene)-3-methylbutanal
CID 73227550
2-hydroxy-2-methoxypropanamide
CID 57235393
methyl N-[(Z)-2-methyl-3-oxoprop-1-enyl]carbamate
CID 12509742
methoxymethanetricarboxylic acid
CID 18424768

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,3-dimethoxy-2-oxopropanal?
The IUPAC name of 3-hydroxy-3,3-dimethoxy-2-oxopropanal (CID 88807030) is 3-hydroxy-3,3-dimethoxy-2-oxopropanal.
What is the SMILES notation for 3-hydroxy-3,3-dimethoxy-2-oxopropanal?
The canonical SMILES for 3-hydroxy-3,3-dimethoxy-2-oxopropanal is COC(O)(OC)C(=O)C=O.
What is the InChIKey of 3-hydroxy-3,3-dimethoxy-2-oxopropanal?
The InChIKey is DMGQIDSSSDYMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c1-9-5(8,10-2)4(7)3-6/h3,8H,1-2H3.
What are the key properties of 3-hydroxy-3,3-dimethoxy-2-oxopropanal?
3-hydroxy-3,3-dimethoxy-2-oxopropanal has a molecular weight of 148.11 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,3-dimethoxy-2-oxopropanal is sourced from PubChem (CID 88807030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).