1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate

C13H24O4 — CID 119025395

IUPAC1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C13H24O4/c1-5-9-10-17-12(15)13(6-2,7-3)11(14)16-8-4/h5-10H2,1-4H3
InChIKeyUKEGNKCVRCISFQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds8

About 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate

1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate (PubChem CID 119025395) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
PubChem CID119025395
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C13H24O4/c1-5-9-10-17-12(15)13(6-2,7-3)11(14)16-8-4/h5-10H2,1-4H3
InChIKeyUKEGNKCVRCISFQ-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-butyl 3-O-(2,2-dichloroethyl) 2,2-diethylpropanedioate
CID 91706084
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate (CID 119025395) is 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate is CCCCOC(=O)C(CC)(CC)C(=O)OCC.
What is the InChIKey of 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate?
The InChIKey is UKEGNKCVRCISFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-9-10-17-12(15)13(6-2,7-3)11(14)16-8-4/h5-10H2,1-4H3.
What are the key properties of 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate?
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate is sourced from PubChem (CID 119025395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).