methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate

C10H14O3 — CID 88888532

IUPACmethyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate
SMILESC/C=C\C(=C/CC)C(=O)C(=O)OC
InChIInChI=1S/C10H14O3/c1-4-6-8(7-5-2)9(11)10(12)13-3/h4,6-7H,5H2,1-3H3/b6-4-,8-7+
InChIKeyVJPSOPWWJVUDDL-IQTBQJLQSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds4

About methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate

methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate (PubChem CID 88888532) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate
PubChem CID88888532
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate
SMILESC/C=C\C(=C/CC)C(=O)C(=O)OC
InChIInChI=1S/C10H14O3/c1-4-6-8(7-5-2)9(11)10(12)13-3/h4,6-7H,5H2,1-3H3/b6-4-,8-7+
InChIKeyVJPSOPWWJVUDDL-IQTBQJLQSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate?
The IUPAC name of methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate (CID 88888532) is methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate.
What is the SMILES notation for methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate?
The canonical SMILES for methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate is C/C=C\C(=C/CC)C(=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate?
The InChIKey is VJPSOPWWJVUDDL-IQTBQJLQSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6-8(7-5-2)9(11)10(12)13-3/h4,6-7H,5H2,1-3H3/b6-4-,8-7+.
What are the key properties of methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate?
methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate has a molecular weight of 182.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-oxo-3-[(Z)-prop-1-enyl]hex-3-enoate is sourced from PubChem (CID 88888532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).