8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene

C13H18O2 — CID 71370015

IUPAC8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC#CCCC1=C(C)CC2(CC1)OCCO2
InChIInChI=1S/C13H18O2/c1-3-4-5-12-6-7-13(10-11(12)2)14-8-9-15-13/h1H,4-10H2,2H3
InChIKeyHXUXHWSKDWDKBH-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.64
Rot. Bonds2

About 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene

8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 71370015) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID71370015
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC#CCCC1=C(C)CC2(CC1)OCCO2
InChIInChI=1S/C13H18O2/c1-3-4-5-12-6-7-13(10-11(12)2)14-8-9-15-13/h1H,4-10H2,2H3
InChIKeyHXUXHWSKDWDKBH-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene (CID 71370015) is 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene is C#CCCC1=C(C)CC2(CC1)OCCO2.
What is the InChIKey of 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is HXUXHWSKDWDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-5-12-6-7-13(10-11(12)2)14-8-9-15-13/h1H,4-10H2,2H3.
What are the key properties of 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene?
8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 206.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-ynyl-7-methyl-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 71370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).