but-1-en-2-yl propanoate

C7H12O2 — CID 15156826

IUPACbut-1-en-2-yl propanoate
SMILESC=C(CC)OC(=O)CC
InChIInChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h3-5H2,1-2H3
InChIKeyYQKFDPPKYZZZSN-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.86
Rot. Bonds3

About but-1-en-2-yl propanoate

but-1-en-2-yl propanoate (PubChem CID 15156826) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is but-1-en-2-yl propanoate.

Molecular Properties

Compound Namebut-1-en-2-yl propanoate
PubChem CID15156826
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namebut-1-en-2-yl propanoate
SMILESC=C(CC)OC(=O)CC
InChIInChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h3-5H2,1-2H3
InChIKeyYQKFDPPKYZZZSN-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 but-1-en-2-yl propanoate?
The IUPAC name of but-1-en-2-yl propanoate (CID 15156826) is but-1-en-2-yl propanoate.
What is the SMILES notation for but-1-en-2-yl propanoate?
The canonical SMILES for but-1-en-2-yl propanoate is C=C(CC)OC(=O)CC.
What is the InChIKey of but-1-en-2-yl propanoate?
The InChIKey is YQKFDPPKYZZZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h3-5H2,1-2H3.
What are the key properties of but-1-en-2-yl propanoate?
but-1-en-2-yl propanoate has a molecular weight of 128.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl propanoate is sourced from PubChem (CID 15156826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).