(E)-4-prop-2-ynoxybut-2-enal

C7H8O2 — CID 10582782

IUPAC(E)-4-prop-2-ynoxybut-2-enal
SMILESC#CCOC/C=C/C=O
InChIInChI=1S/C7H8O2/c1-2-6-9-7-4-3-5-8/h1,3-5H,6-7H2/b4-3+
InChIKeyJQCWDBUXJLSETM-ONEGZZNKSA-N
MW124.14 g/mol
LogP0.39
Rot. Bonds4

About (E)-4-prop-2-ynoxybut-2-enal

(E)-4-prop-2-ynoxybut-2-enal (PubChem CID 10582782) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (E)-4-prop-2-ynoxybut-2-enal.

Molecular Properties

Compound Name(E)-4-prop-2-ynoxybut-2-enal
PubChem CID10582782
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(E)-4-prop-2-ynoxybut-2-enal
SMILESC#CCOC/C=C/C=O
InChIInChI=1S/C7H8O2/c1-2-6-9-7-4-3-5-8/h1,3-5H,6-7H2/b4-3+
InChIKeyJQCWDBUXJLSETM-ONEGZZNKSA-N
XLogP0.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-prop-2-ynoxybut-2-enal?
The IUPAC name of (E)-4-prop-2-ynoxybut-2-enal (CID 10582782) is (E)-4-prop-2-ynoxybut-2-enal.
What is the SMILES notation for (E)-4-prop-2-ynoxybut-2-enal?
The canonical SMILES for (E)-4-prop-2-ynoxybut-2-enal is C#CCOC/C=C/C=O.
What is the InChIKey of (E)-4-prop-2-ynoxybut-2-enal?
The InChIKey is JQCWDBUXJLSETM-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-6-9-7-4-3-5-8/h1,3-5H,6-7H2/b4-3+.
What are the key properties of (E)-4-prop-2-ynoxybut-2-enal?
(E)-4-prop-2-ynoxybut-2-enal has a molecular weight of 124.14 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-prop-2-ynoxybut-2-enal is sourced from PubChem (CID 10582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).