ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C11H16O4 — CID 164735216

IUPACethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)C(CC=O)CC(=O)OCC
InChIInChI=1S/C11H16O4/c1-3-9(8-13)10(5-6-12)7-11(14)15-4-2/h3,6,8,10H,4-5,7H2,1-2H3/b9-3-
InChIKeyWKRGNNJAUDGCGD-OQFOIZHKSA-N
MW212.25 g/mol
LogP1.29
Rot. Bonds7

About ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 164735216) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID164735216
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Nameethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)C(CC=O)CC(=O)OCC
InChIInChI=1S/C11H16O4/c1-3-9(8-13)10(5-6-12)7-11(14)15-4-2/h3,6,8,10H,4-5,7H2,1-2H3/b9-3-
InChIKeyWKRGNNJAUDGCGD-OQFOIZHKSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
8-oxo-3,7-Dimethyl-6E-octenyl acetate
CID 11264314
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
Jasminanhydride
CID 16750859
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 163195358
4-Formyl-3-(2-oxoethyl)-4-hexenoic acid
CID 72326566
8-Acetoxy-2,6-dimethyl-2-octenal
CID 72775373
Nuzhenal A
CID 56931976
[(E)-6-methyl-7-oxohept-5-enyl] acetate
CID 11217639

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 164735216) is ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is C/C=C(/C=O)C(CC=O)CC(=O)OCC.
What is the InChIKey of ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is WKRGNNJAUDGCGD-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-9(8-13)10(5-6-12)7-11(14)15-4-2/h3,6,8,10H,4-5,7H2,1-2H3/b9-3-.
What are the key properties of ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 212.25 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 164735216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).