3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one

C17H26O3 — CID 135020344

IUPAC3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCCCCC1=C2CC3(COC(C)(C)OC3)CC2CC1=O
InChIInChI=1S/C17H26O3/c1-4-5-6-13-14-9-17(8-12(14)7-15(13)18)10-19-16(2,3)20-11-17/h12H,4-11H2,1-3H3
InChIKeyCNOFGZUUHWDTCZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.63
Rot. Bonds3

About 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one

3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 135020344) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID135020344
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCCCCC1=C2CC3(COC(C)(C)OC3)CC2CC1=O
InChIInChI=1S/C17H26O3/c1-4-5-6-13-14-9-17(8-12(14)7-15(13)18)10-19-16(2,3)20-11-17/h12H,4-11H2,1-3H3
InChIKeyCNOFGZUUHWDTCZ-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one with MolForge

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Related Compounds

(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
Diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10245573
Diethyl 5-oxo-6-propan-2-yl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10566744
Diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10590919
Diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11087683
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011
CID 12128842
CID 12128842
diethyl (3aS)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 15249487
(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
CID 16734956

Frequently Asked Questions

What is the IUPAC name of 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 135020344) is 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CCCCC1=C2CC3(COC(C)(C)OC3)CC2CC1=O.
What is the InChIKey of 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is CNOFGZUUHWDTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-13-14-9-17(8-12(14)7-15(13)18)10-19-16(2,3)20-11-17/h12H,4-11H2,1-3H3.
What are the key properties of 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one has a molecular weight of 278.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 135020344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).