(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one

C10H14O2 — CID 11344203

IUPAC(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCCCCO1
InChIInChI=1S/C10H14O2/c1-2-6-9(11)10-7-4-3-5-8-12-10/h2,6-7H,3-5,8H2,1H3/b6-2+
InChIKeyGSGQPWKGGISFRY-QHHAFSJGSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds2

About (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one

(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one (PubChem CID 11344203) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
PubChem CID11344203
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCCCCO1
InChIInChI=1S/C10H14O2/c1-2-6-9(11)10-7-4-3-5-8-12-10/h2,6-7H,3-5,8H2,1H3/b6-2+
InChIKeyGSGQPWKGGISFRY-QHHAFSJGSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
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 (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one (CID 11344203) is (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one is C/C=C/C(=O)C1=CCCCCO1.
What is the InChIKey of (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The InChIKey is GSGQPWKGGISFRY-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-6-9(11)10-7-4-3-5-8-12-10/h2,6-7H,3-5,8H2,1H3/b6-2+.
What are the key properties of (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one is sourced from PubChem (CID 11344203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).