5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane

C13H20O2 — CID 123797283

IUPAC5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane
SMILESC=C(C)C=CC1CC2(CO2)CC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-10(2)5-6-11-7-13(9-14-13)8-12(3,4)15-11/h5-6,11H,1,7-9H2,2-4H3
InChIKeyHKQXABBXRJOOEQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.85
Rot. Bonds2

About 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane

5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane (PubChem CID 123797283) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane
PubChem CID123797283
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane
SMILESC=C(C)C=CC1CC2(CO2)CC(C)(C)O1
InChIInChI=1S/C13H20O2/c1-10(2)5-6-11-7-13(9-14-13)8-12(3,4)15-11/h5-6,11H,1,7-9H2,2-4H3
InChIKeyHKQXABBXRJOOEQ-UHFFFAOYSA-N
XLogP2.85
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 54584323
1,2-Epoxy-3-benzyl-2-methylpropane
CID 129720693
6,7-Epoxy-1-(1-ethylphenoxy)-3,7-dimethyl-octane
CID 21487590
2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxane
CID 21647325
4-Methoxy-4-methyl-2-pent-2-en-2-yloxane
CID 54278231
(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane
CID 59552182
1,5-Dipropyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 88257657
3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane
CID 88827532
(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
CID 90136807
5-[(1E)-buta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
CID 90205947
2,4,6-Trimethyl-2-(2-methylprop-1-enyl)oxane
CID 122420351
5,5-Dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
CID 123352694

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane (CID 123797283) is 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane is C=C(C)C=CC1CC2(CO2)CC(C)(C)O1.
What is the InChIKey of 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane?
The InChIKey is HKQXABBXRJOOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)5-6-11-7-13(9-14-13)8-12(3,4)15-11/h5-6,11H,1,7-9H2,2-4H3.
What are the key properties of 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane?
5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane has a molecular weight of 208.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 123797283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).