ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate

C8H12O5 — CID 10419963

IUPACethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(C=O)COC=O
InChIInChI=1S/C8H12O5/c1-3-13-7(11)8(2,4-9)5-12-6-10/h4,6H,3,5H2,1-2H3/t8-/m1/s1
InChIKeyCESCRUOMHUMTGW-MRVPVSSYSA-N
MW188.18 g/mol
LogP-0.07
Rot. Bonds6

About ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate

ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate (PubChem CID 10419963) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
PubChem CID10419963
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(C=O)COC=O
InChIInChI=1S/C8H12O5/c1-3-13-7(11)8(2,4-9)5-12-6-10/h4,6H,3,5H2,1-2H3/t8-/m1/s1
InChIKeyCESCRUOMHUMTGW-MRVPVSSYSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 56981533
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl carbamate;2,2,2-trichloroacetaldehyde
CID 87356795

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate?
The IUPAC name of ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate (CID 10419963) is ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate is CCOC(=O)[C@](C)(C=O)COC=O.
What is the InChIKey of ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate?
The InChIKey is CESCRUOMHUMTGW-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-13-7(11)8(2,4-9)5-12-6-10/h4,6H,3,5H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate?
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate has a molecular weight of 188.18 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate is sourced from PubChem (CID 10419963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).