4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one

C12H18O3 — CID 175932354

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H18O3/c1-10(13)2-3-11-4-6-12(7-5-11)14-8-9-15-12/h2-3,11H,4-9H2,1H3
InChIKeyOFVTUCLCDHTPSW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one

4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one (PubChem CID 175932354) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one
PubChem CID175932354
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H18O3/c1-10(13)2-3-11-4-6-12(7-5-11)14-8-9-15-12/h2-3,11H,4-9H2,1H3
InChIKeyOFVTUCLCDHTPSW-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one (CID 175932354) is 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one is CC(=O)C=CC1CCC2(CC1)OCCO2.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one?
The InChIKey is OFVTUCLCDHTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(13)2-3-11-4-6-12(7-5-11)14-8-9-15-12/h2-3,11H,4-9H2,1H3.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one?
4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-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 4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one is sourced from PubChem (CID 175932354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).