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

C12H18O2 — CID 11480990

IUPAC(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCC(CC)CCO1
InChIInChI=1S/C12H18O2/c1-3-5-11(13)12-7-6-10(4-2)8-9-14-12/h3,5,7,10H,4,6,8-9H2,1-2H3/b5-3+
InChIKeyCPZSSLFYJABSHZ-HWKANZROSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

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

(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one (PubChem CID 11480990) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
PubChem CID11480990
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCC(CC)CCO1
InChIInChI=1S/C12H18O2/c1-3-5-11(13)12-7-6-10(4-2)8-9-14-12/h3,5,7,10H,4,6,8-9H2,1-2H3/b5-3+
InChIKeyCPZSSLFYJABSHZ-HWKANZROSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-Ethoxy-5-methylcyclopent-2-en-1-one
CID 3746604
(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one
CID 16655251
1-(3,4-Dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
CID 71377803
5-Butoxy-2-methoxy-2,6-dimethylhept-4-en-3-one
CID 85712336
(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one
CID 91982400
(E)-1-(2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
CID 11344203
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
2-Butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 90385078
3-Ethenoxy-5-methylhept-2-en-4-one
CID 91059970
2-Butoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 140160540
2-Pentoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 153962681
4-Butan-2-yl-2-methoxycyclohepta-2,4,6-trien-1-one
CID 156424340

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one (CID 11480990) is (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one is C/C=C/C(=O)C1=CCC(CC)CCO1.
What is the InChIKey of (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
The InChIKey is CPZSSLFYJABSHZ-HWKANZROSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-11(13)12-7-6-10(4-2)8-9-14-12/h3,5,7,10H,4,6,8-9H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one?
(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one is sourced from PubChem (CID 11480990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).