[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate

C13H18O4 — CID 173492937

IUPAC[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O/C(C)=C/COC(C)(C)C(=O)C=C
InChIInChI=1S/C13H18O4/c1-6-11(14)13(4,5)16-9-8-10(3)17-12(15)7-2/h6-8H,1-2,9H2,3-5H3/b10-8+
InChIKeyNRUAPYGMYKRCBI-CSKARUKUSA-N
MW238.28 g/mol
LogP2.17
Rot. Bonds7

About [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate

[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate (PubChem CID 173492937) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate
PubChem CID173492937
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O/C(C)=C/COC(C)(C)C(=O)C=C
InChIInChI=1S/C13H18O4/c1-6-11(14)13(4,5)16-9-8-10(3)17-12(15)7-2/h6-8H,1-2,9H2,3-5H3/b10-8+
InChIKeyNRUAPYGMYKRCBI-CSKARUKUSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate?
The IUPAC name of [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate (CID 173492937) is [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate?
The canonical SMILES for [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate is C=CC(=O)O/C(C)=C/COC(C)(C)C(=O)C=C.
What is the InChIKey of [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate?
The InChIKey is NRUAPYGMYKRCBI-CSKARUKUSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-11(14)13(4,5)16-9-8-10(3)17-12(15)7-2/h6-8H,1-2,9H2,3-5H3/b10-8+.
What are the key properties of [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate?
[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate is sourced from PubChem (CID 173492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).