9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene

C12H18O2 — CID 90444316

IUPAC9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESC=CCCC1=C(C)CCC12OCCO2
InChIInChI=1S/C12H18O2/c1-3-4-5-11-10(2)6-7-12(11)13-8-9-14-12/h3H,1,4-9H2,2H3
InChIKeyDTOKKHHIXOXFJH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.81
Rot. Bonds3

About 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene

9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene (PubChem CID 90444316) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene.

Molecular Properties

Compound Name9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene
PubChem CID90444316
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESC=CCCC1=C(C)CCC12OCCO2
InChIInChI=1S/C12H18O2/c1-3-4-5-11-10(2)6-7-12(11)13-8-9-14-12/h3H,1,4-9H2,2H3
InChIKeyDTOKKHHIXOXFJH-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The IUPAC name of 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene (CID 90444316) is 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene.
What is the SMILES notation for 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The canonical SMILES for 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene is C=CCCC1=C(C)CCC12OCCO2.
What is the InChIKey of 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The InChIKey is DTOKKHHIXOXFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-11-10(2)6-7-12(11)13-8-9-14-12/h3H,1,4-9H2,2H3.
What are the key properties of 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene?
9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene has a molecular weight of 194.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-but-3-enyl-8-methyl-1,4-dioxaspiro[4.4]non-8-ene is sourced from PubChem (CID 90444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).