methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C10H14O4 — CID 24873407

IUPACmethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)C(CC=O)CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/b8-3-
InChIKeyCZLFKEGUMBDLBK-BAQGIRSFSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds6

About methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 24873407) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID24873407
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)C(CC=O)CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/b8-3-
InChIKeyCZLFKEGUMBDLBK-BAQGIRSFSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 24873407) is methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate is C/C=C(/C=O)C(CC=O)CC(=O)OC.
What is the InChIKey of methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is CZLFKEGUMBDLBK-BAQGIRSFSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/b8-3-.
What are the key properties of methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 24873407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).