ethenyl butanoate;prop-2-enal

C9H14O3 — CID 174800304

IUPACethenyl butanoate;prop-2-enal
SMILESC=CC=O.C=COC(=O)CCC
InChIInChI=1S/C6H10O2.C3H4O/c1-3-5-6(7)8-4-2;1-2-3-4/h4H,2-3,5H2,1H3;2-3H,1H2
InChIKeyKPYPUKQJTRQYGX-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.84
Rot. Bonds4

About ethenyl butanoate;prop-2-enal

ethenyl butanoate;prop-2-enal (PubChem CID 174800304) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethenyl butanoate;prop-2-enal.

Molecular Properties

Compound Nameethenyl butanoate;prop-2-enal
PubChem CID174800304
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethenyl butanoate;prop-2-enal
SMILESC=CC=O.C=COC(=O)CCC
InChIInChI=1S/C6H10O2.C3H4O/c1-3-5-6(7)8-4-2;1-2-3-4/h4H,2-3,5H2,1H3;2-3H,1H2
InChIKeyKPYPUKQJTRQYGX-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethanol;ethenyl butanoate
CID 87410894
butane-1,4-diol;ethenyl butanoate
CID 159135877
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
ethenyl henpentacontanoate
CID 139683011
ethenyl 3-oxohexanoate
CID 57170487
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
ethenyl pentanoate;methoxyethene
CID 174843256
bis(ethenyl) hexanedioate
CID 19997
acetic acid;ethenyl octadecanoate
CID 87067593

Frequently Asked Questions

What is the IUPAC name of ethenyl butanoate;prop-2-enal?
The IUPAC name of ethenyl butanoate;prop-2-enal (CID 174800304) is ethenyl butanoate;prop-2-enal.
What is the SMILES notation for ethenyl butanoate;prop-2-enal?
The canonical SMILES for ethenyl butanoate;prop-2-enal is C=CC=O.C=COC(=O)CCC.
What is the InChIKey of ethenyl butanoate;prop-2-enal?
The InChIKey is KPYPUKQJTRQYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H4O/c1-3-5-6(7)8-4-2;1-2-3-4/h4H,2-3,5H2,1H3;2-3H,1H2.
What are the key properties of ethenyl butanoate;prop-2-enal?
ethenyl butanoate;prop-2-enal has a molecular weight of 170.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl butanoate;prop-2-enal is sourced from PubChem (CID 174800304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).