2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal

C12H18O4 — CID 135015617

IUPAC2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal
SMILESCC(C)(C=O)C1CC(=O)CCC12OCCO2
InChIInChI=1S/C12H18O4/c1-11(2,8-13)10-7-9(14)3-4-12(10)15-5-6-16-12/h8,10H,3-7H2,1-2H3
InChIKeyNKKZQKZAWYMSBT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.32
Rot. Bonds2

About 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal

2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal (PubChem CID 135015617) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal.

Molecular Properties

Compound Name2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal
PubChem CID135015617
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal
SMILESCC(C)(C=O)C1CC(=O)CCC12OCCO2
InChIInChI=1S/C12H18O4/c1-11(2,8-13)10-7-9(14)3-4-12(10)15-5-6-16-12/h8,10H,3-7H2,1-2H3
InChIKeyNKKZQKZAWYMSBT-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal
CID 57217983
1,4-dioxaspiro[4.5]decan-8-one
CID 567415
(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
CID 101104826
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825
3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
CID 165496420
6-(2-methylbutan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 122595932
2-methyl-2-[(2-oxooxolan-3-yl)amino]propanal
CID 144540699
1,4-dioxa-10-azaspiro[4.6]undecan-8-one
CID 142430356
spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-one
CID 567460
(1R)-1-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-trimethylsilylethanol
CID 10083873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal?
The IUPAC name of 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal (CID 135015617) is 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal.
What is the SMILES notation for 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal?
The canonical SMILES for 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal is CC(C)(C=O)C1CC(=O)CCC12OCCO2.
What is the InChIKey of 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal?
The InChIKey is NKKZQKZAWYMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,8-13)10-7-9(14)3-4-12(10)15-5-6-16-12/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal?
2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal has a molecular weight of 226.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal is sourced from PubChem (CID 135015617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).