2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one

C12H18O2 — CID 103446328

IUPAC2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H18O2/c1-9(2)11(13)10-4-7-14-12(8-10)5-3-6-12/h10H,1,3-8H2,2H3
InChIKeyYQPPPZQJQOGXEC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds2

About 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one

2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one (PubChem CID 103446328) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
PubChem CID103446328
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H18O2/c1-9(2)11(13)10-4-7-14-12(8-10)5-3-6-12/h10H,1,3-8H2,2H3
InChIKeyYQPPPZQJQOGXEC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
cyclopentyl(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913745
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
6-oxaspiro[4.5]decan-9-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 115787700
(1-aminocyclobutyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116598404
(3,3-difluorocyclopentyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 114215606
(1-aminocyclopentyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116558699
(2,2-dimethylcyclopropyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 107003969
2-amino-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116560117
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
3-amino-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116555810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one (CID 103446328) is 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one is C=C(C)C(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one?
The InChIKey is YQPPPZQJQOGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)11(13)10-4-7-14-12(8-10)5-3-6-12/h10H,1,3-8H2,2H3.
What are the key properties of 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one?
2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 103446328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).