3-ethyl-1,2,4-trioxaspiro[4.5]decane

C9H16O3 — CID 15040523

IUPAC3-ethyl-1,2,4-trioxaspiro[4.5]decane
SMILESCCC1OOC2(CCCCC2)O1
InChIInChI=1S/C9H16O3/c1-2-8-10-9(12-11-8)6-4-3-5-7-9/h8H,2-7H2,1H3
InChIKeyFQQSAPXKXPHWSV-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.36
Rot. Bonds1

About 3-ethyl-1,2,4-trioxaspiro[4.5]decane

3-ethyl-1,2,4-trioxaspiro[4.5]decane (PubChem CID 15040523) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-ethyl-1,2,4-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-ethyl-1,2,4-trioxaspiro[4.5]decane
PubChem CID15040523
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-ethyl-1,2,4-trioxaspiro[4.5]decane
SMILESCCC1OOC2(CCCCC2)O1
InChIInChI=1S/C9H16O3/c1-2-8-10-9(12-11-8)6-4-3-5-7-9/h8H,2-7H2,1H3
InChIKeyFQQSAPXKXPHWSV-UHFFFAOYSA-N
XLogP2.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
7-ethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]
CID 59103792
(2R)-2-ethyl-1,4-dioxaspiro[4.5]decan-3-one
CID 7559497
2-ethyl-3-methylidene-1,4-dioxaspiro[4.4]nonane
CID 176555233
1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane
CID 12820287
CID 131971311
CID 131971311
(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 10778065
(7R,14S)-14,15-diethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 59070553
2-ethyl-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
CID 14635962
(2R,3S)-2,3-di(propan-2-yl)-1,4-dioxaspiro[4.5]decane;methane
CID 162111280
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2,4-trioxaspiro[4.5]decane?
The IUPAC name of 3-ethyl-1,2,4-trioxaspiro[4.5]decane (CID 15040523) is 3-ethyl-1,2,4-trioxaspiro[4.5]decane.
What is the SMILES notation for 3-ethyl-1,2,4-trioxaspiro[4.5]decane?
The canonical SMILES for 3-ethyl-1,2,4-trioxaspiro[4.5]decane is CCC1OOC2(CCCCC2)O1.
What is the InChIKey of 3-ethyl-1,2,4-trioxaspiro[4.5]decane?
The InChIKey is FQQSAPXKXPHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8-10-9(12-11-8)6-4-3-5-7-9/h8H,2-7H2,1H3.
What are the key properties of 3-ethyl-1,2,4-trioxaspiro[4.5]decane?
3-ethyl-1,2,4-trioxaspiro[4.5]decane has a molecular weight of 172.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2,4-trioxaspiro[4.5]decane is sourced from PubChem (CID 15040523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).