but-3-en-2-yl 3-methylbutanoate

C9H16O2 — CID 21416371

IUPACbut-3-en-2-yl 3-methylbutanoate
SMILESC=CC(C)OC(=O)CC(C)C
InChIInChI=1S/C9H16O2/c1-5-8(4)11-9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyLFXYJUDBZYSDIZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About but-3-en-2-yl 3-methylbutanoate

but-3-en-2-yl 3-methylbutanoate (PubChem CID 21416371) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is but-3-en-2-yl 3-methylbutanoate.

Molecular Properties

Compound Namebut-3-en-2-yl 3-methylbutanoate
PubChem CID21416371
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namebut-3-en-2-yl 3-methylbutanoate
SMILESC=CC(C)OC(=O)CC(C)C
InChIInChI=1S/C9H16O2/c1-5-8(4)11-9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyLFXYJUDBZYSDIZ-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 3-methylbutanoate?
The IUPAC name of but-3-en-2-yl 3-methylbutanoate (CID 21416371) is but-3-en-2-yl 3-methylbutanoate.
What is the SMILES notation for but-3-en-2-yl 3-methylbutanoate?
The canonical SMILES for but-3-en-2-yl 3-methylbutanoate is C=CC(C)OC(=O)CC(C)C.
What is the InChIKey of but-3-en-2-yl 3-methylbutanoate?
The InChIKey is LFXYJUDBZYSDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(4)11-9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3.
What are the key properties of but-3-en-2-yl 3-methylbutanoate?
but-3-en-2-yl 3-methylbutanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 3-methylbutanoate is sourced from PubChem (CID 21416371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).