1-butan-2-yloxybut-3-en-2-one

C8H14O2 — CID 21020566

IUPAC1-butan-2-yloxybut-3-en-2-one
SMILESC=CC(=O)COC(C)CC
InChIInChI=1S/C8H14O2/c1-4-7(3)10-6-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyJZFYPVOOGWYJHJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About 1-butan-2-yloxybut-3-en-2-one

1-butan-2-yloxybut-3-en-2-one (PubChem CID 21020566) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-butan-2-yloxybut-3-en-2-one.

Molecular Properties

Compound Name1-butan-2-yloxybut-3-en-2-one
PubChem CID21020566
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-butan-2-yloxybut-3-en-2-one
SMILESC=CC(=O)COC(C)CC
InChIInChI=1S/C8H14O2/c1-4-7(3)10-6-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyJZFYPVOOGWYJHJ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxybut-3-en-2-one?
The IUPAC name of 1-butan-2-yloxybut-3-en-2-one (CID 21020566) is 1-butan-2-yloxybut-3-en-2-one.
What is the SMILES notation for 1-butan-2-yloxybut-3-en-2-one?
The canonical SMILES for 1-butan-2-yloxybut-3-en-2-one is C=CC(=O)COC(C)CC.
What is the InChIKey of 1-butan-2-yloxybut-3-en-2-one?
The InChIKey is JZFYPVOOGWYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(3)10-6-8(9)5-2/h5,7H,2,4,6H2,1,3H3.
What are the key properties of 1-butan-2-yloxybut-3-en-2-one?
1-butan-2-yloxybut-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxybut-3-en-2-one is sourced from PubChem (CID 21020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).