5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane

C14H22O — CID 535154

IUPAC5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane
SMILESC=C(C)C=CC1C(C)(C)CCCC12CO2
InChIInChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3
InChIKeyHQWBEAAZOBOEBO-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.71
Rot. Bonds2

About 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane

5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane (PubChem CID 535154) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane
PubChem CID535154
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane
SMILESC=C(C)C=CC1C(C)(C)CCCC12CO2
InChIInChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3
InChIKeyHQWBEAAZOBOEBO-UHFFFAOYSA-N
XLogP3.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Isopropenyl-4,7-dimethyl-1-oxaspiro[2.5]octane
CID 543441
3-Buten-2-one, 4-(5,5-dimethyl-1-oxaspiro[2.5]oct-4-yl)
CID 5363411
7-Oxabicyclo[4.1.0]heptane, 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene-
CID 5363734
6-(2,2,3-Trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene
CID 24771795
Npc11947
CID 5362888
2-(3-Methyl-1,3-butadienyl)-1,3,3-trimethylcyclohexanol
CID 572886
(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 102038580
1-Cyclohexanol, 2-(3-methyl-1,3-butadienyl)-1,3,3-trimethyl-
CID 5370099
1-Hydroxymethyl-3,3-dimethyl-2-(3-methylbuta-1,3-dienyl)cyclohexanol
CID 5371280
(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene
CID 101020022
Valencene-11,12-epoxide
CID 9920863
(3R,4R,6R)-6-(2,2-dimethylpropyl)-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octane
CID 57735843

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane?
The IUPAC name of 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane (CID 535154) is 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane.
What is the SMILES notation for 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane?
The canonical SMILES for 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane is C=C(C)C=CC1C(C)(C)CCCC12CO2.
What is the InChIKey of 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane?
The InChIKey is HQWBEAAZOBOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3.
What are the key properties of 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane?
5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane has a molecular weight of 206.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane is sourced from PubChem (CID 535154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).