(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one

C13H20O2 — CID 70665835

IUPAC(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one
SMILESC/C=C1/C(=O)C(C)(C)OC12CCCCC2
InChIInChI=1S/C13H20O2/c1-4-10-11(14)12(2,3)15-13(10)8-6-5-7-9-13/h4H,5-9H2,1-3H3/b10-4-
InChIKeySPNZCLFOJOHNHR-WMZJFQQLSA-N
MW208.30 g/mol
LogP3.01
Rot. Bonds

About (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one

(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one (PubChem CID 70665835) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one
PubChem CID70665835
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one
SMILESC/C=C1/C(=O)C(C)(C)OC12CCCCC2
InChIInChI=1S/C13H20O2/c1-4-10-11(14)12(2,3)15-13(10)8-6-5-7-9-13/h4H,5-9H2,1-3H3/b10-4-
InChIKeySPNZCLFOJOHNHR-WMZJFQQLSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one?
The IUPAC name of (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one (CID 70665835) is (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one.
What is the SMILES notation for (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one?
The canonical SMILES for (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one is C/C=C1/C(=O)C(C)(C)OC12CCCCC2.
What is the InChIKey of (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one?
The InChIKey is SPNZCLFOJOHNHR-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-10-11(14)12(2,3)15-13(10)8-6-5-7-9-13/h4H,5-9H2,1-3H3/b10-4-.
What are the key properties of (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one?
(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one has a molecular weight of 208.30 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one is sourced from PubChem (CID 70665835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).