7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one

C12H18O3 — CID 177206913

IUPAC7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESC/C=C/CC1CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h2-3,10H,4-9H2,1H3/b3-2+
InChIKeyKJSPEXIETDCNLM-NSCUHMNNSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one

7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 177206913) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID177206913
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESC/C=C/CC1CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h2-3,10H,4-9H2,1H3/b3-2+
InChIKeyKJSPEXIETDCNLM-NSCUHMNNSA-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 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one (CID 177206913) is 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one is C/C=C/CC1CC2(CCC1=O)OCCO2.
What is the InChIKey of 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is KJSPEXIETDCNLM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h2-3,10H,4-9H2,1H3/b3-2+.
What are the key properties of 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-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 7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 177206913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).