6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene

C13H22O4 — CID 162407453

IUPAC6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene
SMILESCCCCC1OCCOC12C=CC(C)(OC)O2
InChIInChI=1S/C13H22O4/c1-4-5-6-11-13(16-10-9-15-11)8-7-12(2,14-3)17-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGSBIMSQGIZEFBU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.24
Rot. Bonds4

About 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene

6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene (PubChem CID 162407453) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene
PubChem CID162407453
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene
SMILESCCCCC1OCCOC12C=CC(C)(OC)O2
InChIInChI=1S/C13H22O4/c1-4-5-6-11-13(16-10-9-15-11)8-7-12(2,14-3)17-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGSBIMSQGIZEFBU-UHFFFAOYSA-N
XLogP2.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(1R,2S,5R)-2-(1-methoxyprop-2-enoxy)-8-oxabicyclo[3.2.1]oct-6-ene
CID 42604313
2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane
CID 102392639
(3R)-3-[(1R)-1-prop-2-enoxybut-2-enyl]-1,4-dioxaspiro[4.5]decane
CID 135038110
6-Butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene
CID 162408425
2-Methoxy-2-methyl-6-propan-2-yl-1,7,10-trioxaspiro[4.5]dec-3-ene
CID 162408661
(1S,3R,8S,9Z,12R)-6,6-dimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-ene
CID 12186009
(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine
CID 101153652
2,5-Bis(1-ethoxy-1-methoxypropyl)-2,5-dihydrofuran
CID 20097870
(2-Methoxycarbonyloxycyclohept-3-en-1-yl) methyl carbonate
CID 23092741

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene?
The IUPAC name of 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene (CID 162407453) is 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene.
What is the SMILES notation for 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene?
The canonical SMILES for 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene is CCCCC1OCCOC12C=CC(C)(OC)O2.
What is the InChIKey of 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene?
The InChIKey is GSBIMSQGIZEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-11-13(16-10-9-15-11)8-7-12(2,14-3)17-13/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene?
6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene has a molecular weight of 242.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methoxy-2-methyl-1,7,10-trioxaspiro[4.5]dec-3-ene is sourced from PubChem (CID 162407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).