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

C14H22O — CID 5362888

IUPAC5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane
SMILESC=C(C)/C=C/C1C(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/b7-6+
InChIKeyHQWBEAAZOBOEBO-VOTSOKGWSA-N
MW206.33 g/mol
LogP3.71
Rot. Bonds2

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

5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane (PubChem CID 5362888) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane
PubChem CID5362888
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane
SMILESC=C(C)/C=C/C1C(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/b7-6+
InChIKeyHQWBEAAZOBOEBO-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane?
The IUPAC name of 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane (CID 5362888) is 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane?
The canonical SMILES for 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane is C=C(C)/C=C/C1C(C)(C)CCCC12CO2.
What is the InChIKey of 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane?
The InChIKey is HQWBEAAZOBOEBO-VOTSOKGWSA-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/b7-6+.
What are the key properties of 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane?
5,5-dimethyl-4-[(1E)-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-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 5362888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).