propan-2-yl but-3-enoate

C7H12O2 — CID 528723

IUPACpropan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)C
InChIInChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyPGOZNRKWKUHCGC-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds3

About propan-2-yl but-3-enoate

propan-2-yl but-3-enoate (PubChem CID 528723) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is propan-2-yl but-3-enoate.

Molecular Properties

Compound Namepropan-2-yl but-3-enoate
PubChem CID528723
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepropan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)C
InChIInChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyPGOZNRKWKUHCGC-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.51
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 propan-2-yl but-3-enoate?
The IUPAC name of propan-2-yl but-3-enoate (CID 528723) is propan-2-yl but-3-enoate.
What is the SMILES notation for propan-2-yl but-3-enoate?
The canonical SMILES for propan-2-yl but-3-enoate is C=CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl but-3-enoate?
The InChIKey is PGOZNRKWKUHCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of propan-2-yl but-3-enoate?
propan-2-yl but-3-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl but-3-enoate is sourced from PubChem (CID 528723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).