8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene

C15H22O2 — CID 10633470

IUPAC8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=C/C=C/C1C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C15H22O2/c1-5-6-7-13-12(2)10-15(11-14(13,3)4)16-8-9-17-15/h5-7,10,13H,1,8-9,11H2,2-4H3/b7-6+
InChIKeyNUHUJSPYUSDXLD-VOTSOKGWSA-N
MW234.34 g/mol
LogP3.46
Rot. Bonds2

About 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene

8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 10633470) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID10633470
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=C/C=C/C1C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C15H22O2/c1-5-6-7-13-12(2)10-15(11-14(13,3)4)16-8-9-17-15/h5-7,10,13H,1,8-9,11H2,2-4H3/b7-6+
InChIKeyNUHUJSPYUSDXLD-VOTSOKGWSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene (CID 10633470) is 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene is C=C/C=C/C1C(C)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is NUHUJSPYUSDXLD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-7-13-12(2)10-15(11-14(13,3)4)16-8-9-17-15/h5-7,10,13H,1,8-9,11H2,2-4H3/b7-6+.
What are the key properties of 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene?
8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 234.34 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1E)-buta-1,3-dienyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 10633470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).