2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one

C14H22O2 — CID 103447262

IUPAC2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C14H22O2/c1-3-11(4-2)13(15)12-6-9-16-14(10-12)7-5-8-14/h3,12H,4-10H2,1-2H3
InChIKeyRWPXADFDTBCCCL-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds3

About 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one

2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one (PubChem CID 103447262) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one
PubChem CID103447262
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C14H22O2/c1-3-11(4-2)13(15)12-6-9-16-14(10-12)7-5-8-14/h3,12H,4-10H2,1-2H3
InChIKeyRWPXADFDTBCCCL-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
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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Related Compounds

(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
CID 102582076
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
3-(3-Methoxy-3-methylbutyl)-5-methylcyclohex-5-en-1-one
CID 10899886
3-(6-Methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
CID 13888150
6-(Carbethoxymethyl)-3-n-butyl-2-cyclohexen-1-one
CID 21671609
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
CID 59456476
[6-(Cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate
CID 67947027
1-(2,6,6-Trimethyloxan-2-yl)pent-3-en-2-one
CID 70562054
3-(Oxan-3-yl)cyclohex-2-en-1-one
CID 107137768
5-Methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one
CID 123796585
4-(Oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
CID 123922332

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one?
The IUPAC name of 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one (CID 103447262) is 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one.
What is the SMILES notation for 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one?
The canonical SMILES for 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one is CC=C(CC)C(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one?
The InChIKey is RWPXADFDTBCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-11(4-2)13(15)12-6-9-16-14(10-12)7-5-8-14/h3,12H,4-10H2,1-2H3.
What are the key properties of 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one?
2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)but-2-en-1-one is sourced from PubChem (CID 103447262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).