tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate

C11H18O3 — CID 46934895

IUPACtert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
SMILESC=CC(CC=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-9(6-7-12)8-10(13)14-11(2,3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyBYHSWUJCHLFGBQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate

tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate (PubChem CID 46934895) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
PubChem CID46934895
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
SMILESC=CC(CC=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-9(6-7-12)8-10(13)14-11(2,3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyBYHSWUJCHLFGBQ-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
CID 86054073
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate
CID 102459601
tert-butyl 3,3-diaminopropanoate
CID 57031897
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate?
The IUPAC name of tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate (CID 46934895) is tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate?
The canonical SMILES for tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate is C=CC(CC=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate?
The InChIKey is BYHSWUJCHLFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-9(6-7-12)8-10(13)14-11(2,3)4/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate?
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate is sourced from PubChem (CID 46934895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).