(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one

C8H8O2 — CID 10975538

IUPAC(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one
SMILESC#CC(=C)O/C=C/C(C)=O
InChIInChI=1S/C8H8O2/c1-4-8(3)10-6-5-7(2)9/h1,5-6H,3H2,2H3/b6-5+
InChIKeyDIMQGGXKJJATJW-AATRIKPKSA-N
MW136.15 g/mol
LogP1.25
Rot. Bonds3

About (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one

(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one (PubChem CID 10975538) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one
PubChem CID10975538
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one
SMILESC#CC(=C)O/C=C/C(C)=O
InChIInChI=1S/C8H8O2/c1-4-8(3)10-6-5-7(2)9/h1,5-6H,3H2,2H3/b6-5+
InChIKeyDIMQGGXKJJATJW-AATRIKPKSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
4-Methoxy-3-buten-2-one
CID 643837
4-Ethoxybut-3-EN-2-one
CID 12278950
(1E,4E)-1,5-diethoxypenta-1,4-dien-3-one
CID 72740830
4-t-Butoxybut-3-en-2-one
CID 86008414
(z)-Methoxyvinyl ketone
CID 129667727
Carbonyl trans-4-methoxy-3-buten-2-one
CID 129690418
(E)-4-butoxybut-3-en-2-one
CID 12402114
(E)-4-propan-2-yloxybut-3-en-2-one
CID 12402115
(E)-4-propoxybut-3-en-2-one
CID 12635995
4-Ethoxy-but-3-en-2-one
CID 15871655

Frequently Asked Questions

What is the IUPAC name of (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one?
The IUPAC name of (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one (CID 10975538) is (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one.
What is the SMILES notation for (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one?
The canonical SMILES for (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one is C#CC(=C)O/C=C/C(C)=O.
What is the InChIKey of (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one?
The InChIKey is DIMQGGXKJJATJW-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8O2/c1-4-8(3)10-6-5-7(2)9/h1,5-6H,3H2,2H3/b6-5+.
What are the key properties of (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one?
(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one has a molecular weight of 136.15 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one is sourced from PubChem (CID 10975538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).