1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

C14H22O3 — CID 14715045

IUPAC1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC1=C(C(C)(C)C)C(=O)C12OCCO2
InChIInChI=1S/C14H22O3/c1-5-6-7-10-11(13(2,3)4)12(15)14(10)16-8-9-17-14/h5-9H2,1-4H3
InChIKeyZXJMOVFDSPZYKI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds3

About 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14715045) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14715045
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC1=C(C(C)(C)C)C(=O)C12OCCO2
InChIInChI=1S/C14H22O3/c1-5-6-7-10-11(13(2,3)4)12(15)14(10)16-8-9-17-14/h5-9H2,1-4H3
InChIKeyZXJMOVFDSPZYKI-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carbaldehyde
CID 10680009
6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carbaldehyde
CID 10822350
1-Butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 11138034
2-Butyl-1-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715043
2-Butyl-1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715044
2-Butyl-1-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715046
1-Butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715047
1-Tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715048
2-Tert-butyl-1-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715049
2-Methyl-1-(2-methylpropanoyl)-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14952262
2-(2,6,6-Trimethyl-1-cyclohexenyl)-[1,3]dioxolane-2-carbaldehyde
CID 24977996

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14715045) is 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CCCCC1=C(C(C)(C)C)C(=O)C12OCCO2.
What is the InChIKey of 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is ZXJMOVFDSPZYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-6-7-10-11(13(2,3)4)12(15)14(10)16-8-9-17-14/h5-9H2,1-4H3.
What are the key properties of 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14715045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).