1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate

C9H14O6 — CID 174658003

IUPAC1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
SMILESCCOC(=O)OC(=O)C(CC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-4-6(7(10)13-3)8(11)15-9(12)14-5-2/h6H,4-5H2,1-3H3
InChIKeyIHWFSZXXXRRWMX-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.89
Rot. Bonds4

About 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate

1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate (PubChem CID 174658003) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
PubChem CID174658003
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
SMILESCCOC(=O)OC(=O)C(CC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-4-6(7(10)13-3)8(11)15-9(12)14-5-2/h6H,4-5H2,1-3H3
InChIKeyIHWFSZXXXRRWMX-UHFFFAOYSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
CID 175269376
CID 175269376
ethanol;ethyl methyl carbonate
CID 161101393
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
CID 175796855
CID 175796855
methyl 2-amino-2-ethoxycarbonyloxyacetate
CID 134425335
ethoxycarbonyl 2-acetamidopropanoate
CID 54522375
ethoxycarbonyl acetate
CID 169432619
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
CID 174735875

Frequently Asked Questions

What is the IUPAC name of 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate?
The IUPAC name of 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate (CID 174658003) is 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate is CCOC(=O)OC(=O)C(CC)C(=O)OC.
What is the InChIKey of 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate?
The InChIKey is IHWFSZXXXRRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-4-6(7(10)13-3)8(11)15-9(12)14-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate?
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate has a molecular weight of 218.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate is sourced from PubChem (CID 174658003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).