propyl but-3-enoate

C7H12O2 — CID 528727

IUPACpropyl but-3-enoate
SMILESC=CCC(=O)OCCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3H,1,4-6H2,2H3
InChIKeyJUKZMMDUYUDTMG-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About propyl but-3-enoate

propyl but-3-enoate (PubChem CID 528727) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is propyl but-3-enoate.

Molecular Properties

Compound Namepropyl but-3-enoate
PubChem CID528727
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepropyl but-3-enoate
SMILESC=CCC(=O)OCCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3H,1,4-6H2,2H3
InChIKeyJUKZMMDUYUDTMG-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
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

cis-3-HEXENYL ACETATE
CID 5363388
cis-3-Hexenyl propionate
CID 5365049
4-Pentenyl acetate
CID 74096
3-Hexenyl acetate, (3E)-
CID 5352557
Methyl 3-hexenoate, (3Z)-
CID 5362819
Ethyl 2-methyl-3,4-pentadienoate
CID 62166
Ethyl 3-hexenoate
CID 5362622
Ethyl 3-hexenoate, (3Z)-
CID 5362623
Ethyl 4-pentenoate
CID 74786
Hex-3Z-enyl hex-3Z-enoate
CID 6435882
Hex-3-enyl acetate
CID 15574
Methyl 3-hexenoate
CID 61311

Frequently Asked Questions

What is the IUPAC name of propyl but-3-enoate?
The IUPAC name of propyl but-3-enoate (CID 528727) is propyl but-3-enoate.
What is the SMILES notation for propyl but-3-enoate?
The canonical SMILES for propyl but-3-enoate is C=CCC(=O)OCCC.
What is the InChIKey of propyl but-3-enoate?
The InChIKey is JUKZMMDUYUDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3H,1,4-6H2,2H3.
What are the key properties of propyl but-3-enoate?
propyl but-3-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl but-3-enoate is sourced from PubChem (CID 528727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).