butyl 2-acetylpent-4-enoate

C11H18O3 — CID 14360064

IUPACbutyl 2-acetylpent-4-enoate
SMILESC=CCC(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-4-6-8-14-11(13)10(7-5-2)9(3)12/h5,10H,2,4,6-8H2,1,3H3
InChIKeyOOXUPGVFEFFQDL-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About butyl 2-acetylpent-4-enoate

butyl 2-acetylpent-4-enoate (PubChem CID 14360064) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 2-acetylpent-4-enoate.

Molecular Properties

Compound Namebutyl 2-acetylpent-4-enoate
PubChem CID14360064
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 2-acetylpent-4-enoate
SMILESC=CCC(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-4-6-8-14-11(13)10(7-5-2)9(3)12/h5,10H,2,4,6-8H2,1,3H3
InChIKeyOOXUPGVFEFFQDL-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-acetylpent-4-enoate?
The IUPAC name of butyl 2-acetylpent-4-enoate (CID 14360064) is butyl 2-acetylpent-4-enoate.
What is the SMILES notation for butyl 2-acetylpent-4-enoate?
The canonical SMILES for butyl 2-acetylpent-4-enoate is C=CCC(C(C)=O)C(=O)OCCCC.
What is the InChIKey of butyl 2-acetylpent-4-enoate?
The InChIKey is OOXUPGVFEFFQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-8-14-11(13)10(7-5-2)9(3)12/h5,10H,2,4,6-8H2,1,3H3.
What are the key properties of butyl 2-acetylpent-4-enoate?
butyl 2-acetylpent-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetylpent-4-enoate is sourced from PubChem (CID 14360064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).