but-1-en-2-yl 2-(3-methylbutoxy)acetate

C11H20O3 — CID 20839562

IUPACbut-1-en-2-yl 2-(3-methylbutoxy)acetate
SMILESC=C(CC)OC(=O)COCCC(C)C
InChIInChI=1S/C11H20O3/c1-5-10(4)14-11(12)8-13-7-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyWUWSVFZAGYUXMC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.52
Rot. Bonds7

About but-1-en-2-yl 2-(3-methylbutoxy)acetate

but-1-en-2-yl 2-(3-methylbutoxy)acetate (PubChem CID 20839562) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is but-1-en-2-yl 2-(3-methylbutoxy)acetate.

Molecular Properties

Compound Namebut-1-en-2-yl 2-(3-methylbutoxy)acetate
PubChem CID20839562
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebut-1-en-2-yl 2-(3-methylbutoxy)acetate
SMILESC=C(CC)OC(=O)COCCC(C)C
InChIInChI=1S/C11H20O3/c1-5-10(4)14-11(12)8-13-7-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyWUWSVFZAGYUXMC-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-en-2-yl 2-(3-methylbutoxy)acetate?
The IUPAC name of but-1-en-2-yl 2-(3-methylbutoxy)acetate (CID 20839562) is but-1-en-2-yl 2-(3-methylbutoxy)acetate.
What is the SMILES notation for but-1-en-2-yl 2-(3-methylbutoxy)acetate?
The canonical SMILES for but-1-en-2-yl 2-(3-methylbutoxy)acetate is C=C(CC)OC(=O)COCCC(C)C.
What is the InChIKey of but-1-en-2-yl 2-(3-methylbutoxy)acetate?
The InChIKey is WUWSVFZAGYUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-10(4)14-11(12)8-13-7-6-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of but-1-en-2-yl 2-(3-methylbutoxy)acetate?
but-1-en-2-yl 2-(3-methylbutoxy)acetate has a molecular weight of 200.28 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl 2-(3-methylbutoxy)acetate is sourced from PubChem (CID 20839562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).