prop-1-enyl 2,2-diethylbutanoate

C11H20O2 — CID 171785372

IUPACprop-1-enyl 2,2-diethylbutanoate
SMILESCC=COC(=O)C(CC)(CC)CC
InChIInChI=1S/C11H20O2/c1-5-9-13-10(12)11(6-2,7-3)8-4/h5,9H,6-8H2,1-4H3
InChIKeyQDNSDXGZTWGOLN-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.28
Rot. Bonds5

About prop-1-enyl 2,2-diethylbutanoate

prop-1-enyl 2,2-diethylbutanoate (PubChem CID 171785372) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is prop-1-enyl 2,2-diethylbutanoate.

Molecular Properties

Compound Nameprop-1-enyl 2,2-diethylbutanoate
PubChem CID171785372
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameprop-1-enyl 2,2-diethylbutanoate
SMILESCC=COC(=O)C(CC)(CC)CC
InChIInChI=1S/C11H20O2/c1-5-9-13-10(12)11(6-2,7-3)8-4/h5,9H,6-8H2,1-4H3
InChIKeyQDNSDXGZTWGOLN-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2,2-diethylbutanoate?
The IUPAC name of prop-1-enyl 2,2-diethylbutanoate (CID 171785372) is prop-1-enyl 2,2-diethylbutanoate.
What is the SMILES notation for prop-1-enyl 2,2-diethylbutanoate?
The canonical SMILES for prop-1-enyl 2,2-diethylbutanoate is CC=COC(=O)C(CC)(CC)CC.
What is the InChIKey of prop-1-enyl 2,2-diethylbutanoate?
The InChIKey is QDNSDXGZTWGOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9-13-10(12)11(6-2,7-3)8-4/h5,9H,6-8H2,1-4H3.
What are the key properties of prop-1-enyl 2,2-diethylbutanoate?
prop-1-enyl 2,2-diethylbutanoate has a molecular weight of 184.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2,2-diethylbutanoate is sourced from PubChem (CID 171785372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).