2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one

C12H18O3 — CID 86108964

IUPAC2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC(C)C=C1OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H18O3/c1-9(2)8-10-11(13)15-12(14-10)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3
InChIKeyKHNPWCPNKSIXAU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.76
Rot. Bonds1

About 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one

2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one (PubChem CID 86108964) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
PubChem CID86108964
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC(C)C=C1OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H18O3/c1-9(2)8-10-11(13)15-12(14-10)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3
InChIKeyKHNPWCPNKSIXAU-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 15001686
6,10-dioxaspiro[4.5]decane-7,9-dione;5,9-dioxaspiro[3.5]nonane-6,8-dione;1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 159322778
3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 137162750
2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 139662377
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-4,1'-cyclobutane]-2,6-dione
CID 141158526
(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one
CID 14104671
5-ethenylspiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 171601557
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one (CID 86108964) is 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one is CC(C)C=C1OC2(CCCCC2)OC1=O.
What is the InChIKey of 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one?
The InChIKey is KHNPWCPNKSIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)8-10-11(13)15-12(14-10)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one?
2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one is sourced from PubChem (CID 86108964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).