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

C12H20O4 — CID 162408425

IUPAC6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene
SMILESCCCCC1OCCOC12C=CC(OC)O2
InChIInChI=1S/C12H20O4/c1-3-4-5-10-12(15-9-8-14-10)7-6-11(13-2)16-12/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeySHVVYDNLOXTEMG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds4

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

6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene (PubChem CID 162408425) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene
PubChem CID162408425
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene
SMILESCCCCC1OCCOC12C=CC(OC)O2
InChIInChI=1S/C12H20O4/c1-3-4-5-10-12(15-9-8-14-10)7-6-11(13-2)16-12/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeySHVVYDNLOXTEMG-UHFFFAOYSA-N
XLogP1.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.85
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
6-methoxy-2-pentyl-3,6-dihydro-2H-pyran
CID 12462321
(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
2-(Hept-2-en-3-yl)-3-[(prop-2-en-1-yl)oxy]oxirane
CID 133064835
(2S,4S)-4-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2-methyl-1,3-dioxane
CID 134855847
(2S,3R,6S)-6-cyclohexyloxy-3-(2-methoxyethoxymethoxy)-2-methyl-3,6-dihydro-2H-pyran
CID 134950459
(2S,3S,6R)-6-cyclohexyloxy-3-(2-methoxyethoxymethoxy)-2-methyl-3,6-dihydro-2H-pyran
CID 134950460
(2S,3S,6S)-6-cyclohexyloxy-3-(2-methoxyethoxymethoxy)-2-methyl-3,6-dihydro-2H-pyran
CID 134950481
(2S,3R,6R)-6-cyclohexyloxy-3-(2-methoxyethoxymethoxy)-2-methyl-3,6-dihydro-2H-pyran
CID 134950602
(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine
CID 134996028
(5S)-2,3-dimethoxy-4-(5-methoxypent-4-enyl)-5-methyl-2,5-dihydrofuran
CID 135015993

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene?
The IUPAC name of 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene (CID 162408425) is 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene.
What is the SMILES notation for 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene?
The canonical SMILES for 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene is CCCCC1OCCOC12C=CC(OC)O2.
What is the InChIKey of 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene?
The InChIKey is SHVVYDNLOXTEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-10-12(15-9-8-14-10)7-6-11(13-2)16-12/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene?
6-butyl-2-methoxy-1,7,10-trioxaspiro[4.5]dec-3-ene has a molecular weight of 228.29 g/mol, XLogP of 1.85, 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-1,7,10-trioxaspiro[4.5]dec-3-ene is sourced from PubChem (CID 162408425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).