2-methyl-1,3-dioxaspiro[4.4]nonan-4-one

C8H12O3 — CID 131851932

IUPAC2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
SMILESCC1OC(=O)C2(CCCC2)O1
InChIInChI=1S/C8H12O3/c1-6-10-7(9)8(11-6)4-2-3-5-8/h6H,2-5H2,1H3
InChIKeyMENSNWNKGMXCMV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.22
Rot. Bonds

About 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one

2-methyl-1,3-dioxaspiro[4.4]nonan-4-one (PubChem CID 131851932) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
PubChem CID131851932
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
SMILESCC1OC(=O)C2(CCCC2)O1
InChIInChI=1S/C8H12O3/c1-6-10-7(9)8(11-6)4-2-3-5-8/h6H,2-5H2,1H3
InChIKeyMENSNWNKGMXCMV-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-methyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
CID 101112121
3-methyl-4-oxa-1-azaspiro[5.5]undecan-5-one
CID 22689088
(3S)-3-hydroxy-4-methyl-2-oxaspiro[4.5]decan-1-one
CID 143291862
(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
7-methyl-2,9-dioxaspiro[3.6]decane-1,3,8,10-tetrone
CID 91031833
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
CID 158370028
3,3-dichloro-1-oxaspiro[3.4]octan-2-one
CID 10607885
8-methyl-6,9-dioxa-7-azaspiro[4.5]dec-7-en-10-one
CID 142566346
3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
CID 102506246
(6S,8S)-8-methyl-1-oxaspiro[5.5]undecan-11-one
CID 125454730
(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
CID 137327049
(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one?
The IUPAC name of 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one (CID 131851932) is 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one is CC1OC(=O)C2(CCCC2)O1.
What is the InChIKey of 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one?
The InChIKey is MENSNWNKGMXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-10-7(9)8(11-6)4-2-3-5-8/h6H,2-5H2,1H3.
What are the key properties of 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one?
2-methyl-1,3-dioxaspiro[4.4]nonan-4-one has a molecular weight of 156.18 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxaspiro[4.4]nonan-4-one is sourced from PubChem (CID 131851932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).