8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one

C12H18O3 — CID 11820428

IUPAC8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one
SMILESCC/C=C/C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-5-6-12(9-11(10)13)14-7-8-15-12/h3-4,10H,2,5-9H2,1H3/b4-3+
InChIKeyGEYMNEZGKBEVEX-ONEGZZNKSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one

8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one (PubChem CID 11820428) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one
PubChem CID11820428
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one
SMILESCC/C=C/C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-5-6-12(9-11(10)13)14-7-8-15-12/h3-4,10H,2,5-9H2,1H3/b4-3+
InChIKeyGEYMNEZGKBEVEX-ONEGZZNKSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one?
The IUPAC name of 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one (CID 11820428) is 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one is CC/C=C/C1CCC2(CC1=O)OCCO2.
What is the InChIKey of 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one?
The InChIKey is GEYMNEZGKBEVEX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-10-5-6-12(9-11(10)13)14-7-8-15-12/h3-4,10H,2,5-9H2,1H3/b4-3+.
What are the key properties of 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one?
8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-but-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 11820428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).