1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate

C12H20O5 — CID 118967839

IUPAC1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OC(C)=O)C(C)C
InChIInChI=1S/C12H20O5/c1-6-12(8(3)4,10(14)16-7-2)11(15)17-9(5)13/h8H,6-7H2,1-5H3
InChIKeyQHTIXBPGXNKOQO-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.69
Rot. Bonds5

About 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate

1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate (PubChem CID 118967839) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
PubChem CID118967839
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OC(C)=O)C(C)C
InChIInChI=1S/C12H20O5/c1-6-12(8(3)4,10(14)16-7-2)11(15)17-9(5)13/h8H,6-7H2,1-5H3
InChIKeyQHTIXBPGXNKOQO-UHFFFAOYSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
CID 154367287
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate (CID 118967839) is 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate is CCOC(=O)C(CC)(C(=O)OC(C)=O)C(C)C.
What is the InChIKey of 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate?
The InChIKey is QHTIXBPGXNKOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-12(8(3)4,10(14)16-7-2)11(15)17-9(5)13/h8H,6-7H2,1-5H3.
What are the key properties of 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate?
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 118967839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).