2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C16H18O3 — CID 139662377

IUPAC2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC1=C(c2ccccc2)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C16H18O3/c1-12-14(13-8-4-2-5-9-13)15(17)19-16(18-12)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZHXQQMHZKQGXIQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one

2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 139662377) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID139662377
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC1=C(c2ccccc2)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C16H18O3/c1-12-14(13-8-4-2-5-9-13)15(17)19-16(18-12)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZHXQQMHZKQGXIQ-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 15001686
spiro[3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-4,1'-cyclobutane]-2,6-dione
CID 141158526
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 90978245
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
3-phenyl-4-prop-2-enyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 134851738
3-methylidene-1,5-dioxaspiro[5.6]dodecane-2,4-dione
CID 139694670
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 21058291
2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one
CID 19354595
2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
CID 171987741
3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 58989087
3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 124539354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 139662377) is 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC1=C(c2ccccc2)C(=O)OC2(CCCCC2)O1.
What is the InChIKey of 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is ZHXQQMHZKQGXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-12-14(13-8-4-2-5-9-13)15(17)19-16(18-12)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 258.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 139662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).