8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C13H18O3 — CID 11264535

IUPAC8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#CC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C13H18O3/c1-5-13(14)10(2)8-12(9-11(13,3)4)15-6-7-16-12/h1,8,14H,6-7,9H2,2-4H3
InChIKeyLHHVZFCBJPLCCS-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.47
Rot. Bonds

About 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 11264535) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID11264535
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#CC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C13H18O3/c1-5-13(14)10(2)8-12(9-11(13,3)4)15-6-7-16-12/h1,8,14H,6-7,9H2,2-4H3
InChIKeyLHHVZFCBJPLCCS-UHFFFAOYSA-N
XLogP1.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 11264535) is 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is C#CC1(O)C(C)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is LHHVZFCBJPLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-13(14)10(2)8-12(9-11(13,3)4)15-6-7-16-12/h1,8,14H,6-7,9H2,2-4H3.
What are the key properties of 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 222.28 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 11264535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).