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

C11H16O3 — CID 11138034

IUPAC1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C11H16O3/c1-3-4-5-9-8(2)10(12)11(9)13-6-7-14-11/h3-7H2,1-2H3
InChIKeyZRVFBSSBXOMLAA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds3

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

1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 11138034) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID11138034
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C11H16O3/c1-3-4-5-9-8(2)10(12)11(9)13-6-7-14-11/h3-7H2,1-2H3
InChIKeyZRVFBSSBXOMLAA-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-Dimethoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10242225
3-Butyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10442384
4,4-Dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
CID 10442388
1-(6-Methyl-1,4-dioxaspiro[4.5]dec-6-en-7-yl)propan-1-one
CID 10921759
2-Butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715019
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
1-Butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715045
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-Acetyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14952261
1,2-Dimethyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 45083077

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 11138034) is 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CCCCC1=C(C)C(=O)C12OCCO2.
What is the InChIKey of 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is ZRVFBSSBXOMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-9-8(2)10(12)11(9)13-6-7-14-11/h3-7H2,1-2H3.
What are the key properties of 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 11138034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).