prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate

C10H14O4 — CID 134963628

IUPACprop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate
SMILESC=CCOC(=O)CC(=O)/C=C/COC
InChIInChI=1S/C10H14O4/c1-3-6-14-10(12)8-9(11)5-4-7-13-2/h3-5H,1,6-8H2,2H3/b5-4+
InChIKeyOTQCTDQDBZAMQG-SNAWJCMRSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds7

About prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate

prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate (PubChem CID 134963628) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate
PubChem CID134963628
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameprop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate
SMILESC=CCOC(=O)CC(=O)/C=C/COC
InChIInChI=1S/C10H14O4/c1-3-6-14-10(12)8-9(11)5-4-7-13-2/h3-5H,1,6-8H2,2H3/b5-4+
InChIKeyOTQCTDQDBZAMQG-SNAWJCMRSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate?
The IUPAC name of prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate (CID 134963628) is prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate.
What is the SMILES notation for prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate?
The canonical SMILES for prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate is C=CCOC(=O)CC(=O)/C=C/COC.
What is the InChIKey of prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate?
The InChIKey is OTQCTDQDBZAMQG-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-6-14-10(12)8-9(11)5-4-7-13-2/h3-5H,1,6-8H2,2H3/b5-4+.
What are the key properties of prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate?
prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-6-methoxy-3-oxohex-4-enoate is sourced from PubChem (CID 134963628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).