but-3-en-2-yl propanoate

C7H12O2 — CID 13296753

IUPACbut-3-en-2-yl propanoate
SMILESC=CC(C)OC(=O)CC
InChIInChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h4,6H,1,5H2,2-3H3
InChIKeyLVRUXBYMNQLOGH-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds3

About but-3-en-2-yl propanoate

but-3-en-2-yl propanoate (PubChem CID 13296753) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is but-3-en-2-yl propanoate.

Molecular Properties

Compound Namebut-3-en-2-yl propanoate
PubChem CID13296753
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namebut-3-en-2-yl propanoate
SMILESC=CC(C)OC(=O)CC
InChIInChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h4,6H,1,5H2,2-3H3
InChIKeyLVRUXBYMNQLOGH-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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Related Compounds

Allyl acetate
CID 11584
Allyl propionate
CID 61319
1-Hexen-3-ol, 3-acetate
CID 118262
3,4-Diacetoxy-1-butene
CID 2735001
Allyl 3-butenoate
CID 263159
1-Methylallyl acetate
CID 138821
1-Penten-3-yl Acetate
CID 530323
1-Cyanoallyl propionate
CID 53771185
(e)-Pent-3-en-2-yl acetate
CID 10953522
1,5-Hexadien-3-ol, acetate
CID 12708949
alpha-Methylallyl Trifluoroacetate
CID 12684803
[(E,2S)-pent-3-en-2-yl] acetate
CID 10953523

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl propanoate?
The IUPAC name of but-3-en-2-yl propanoate (CID 13296753) is but-3-en-2-yl propanoate.
What is the SMILES notation for but-3-en-2-yl propanoate?
The canonical SMILES for but-3-en-2-yl propanoate is C=CC(C)OC(=O)CC.
What is the InChIKey of but-3-en-2-yl propanoate?
The InChIKey is LVRUXBYMNQLOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of but-3-en-2-yl propanoate?
but-3-en-2-yl propanoate 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 but-3-en-2-yl propanoate is sourced from PubChem (CID 13296753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).