ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate

C12H22O10 — CID 158964841

IUPACethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate
SMILESCC(O)O.COC(C)OC(=O)CC(C)=O.O=COCC(=O)O
InChIInChI=1S/C7H12O4.C3H4O4.C2H6O2/c1-5(8)4-7(9)11-6(2)10-3;4-2-7-1-3(5)6;1-2(3)4/h6H,4H2,1-3H3;2H,1H2,(H,5,6);2-4H,1H3
InChIKeyJNBLMCKWXOUKEH-UHFFFAOYSA-N
MW326.30 g/mol
LogP-0.94
Rot. Bonds7

About ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate

ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate (PubChem CID 158964841) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Nameethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate
PubChem CID158964841
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Nameethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate
SMILESCC(O)O.COC(C)OC(=O)CC(C)=O.O=COCC(=O)O
InChIInChI=1S/C7H12O4.C3H4O4.C2H6O2/c1-5(8)4-7(9)11-6(2)10-3;4-2-7-1-3(5)6;1-2(3)4/h6H,4H2,1-3H3;2H,1H2,(H,5,6);2-4H,1H3
InChIKeyJNBLMCKWXOUKEH-UHFFFAOYSA-N
XLogP-0.94
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
(Z)-5-formyloxy-3,4-dimethylpent-3-enoic acid
CID 157349510
2-oxopropyl formate
CID 10920454
6-(1-methoxyethoxy)-6-oxohexanoic acid
CID 87368895
1-silylethyl 3-oxobutanoate
CID 175146910
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
methane;1-methoxyethyl 5-oxohexanoate
CID 159759084
2-(1-methoxyethoxy)acetic acid;zinc
CID 174204539
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate?
The IUPAC name of ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate (CID 158964841) is ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate.
What is the SMILES notation for ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate?
The canonical SMILES for ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate is CC(O)O.COC(C)OC(=O)CC(C)=O.O=COCC(=O)O.
What is the InChIKey of ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate?
The InChIKey is JNBLMCKWXOUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C3H4O4.C2H6O2/c1-5(8)4-7(9)11-6(2)10-3;4-2-7-1-3(5)6;1-2(3)4/h6H,4H2,1-3H3;2H,1H2,(H,5,6);2-4H,1H3.
What are the key properties of ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate?
ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate has a molecular weight of 326.30 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate is sourced from PubChem (CID 158964841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).