3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione

C14H18O5 — CID 56628474

IUPAC3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C2CCCC3(OCCO3)C2=O)C1=O
InChIInChI=1S/C14H18O5/c15-11-5-1-3-9(12(11)16)10-4-2-6-14(13(10)17)18-7-8-19-14/h9-10H,1-8H2
InChIKeyGRBVMVVGDPMSAO-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.04
Rot. Bonds1

About 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione

3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione (PubChem CID 56628474) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
PubChem CID56628474
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C2CCCC3(OCCO3)C2=O)C1=O
InChIInChI=1S/C14H18O5/c15-11-5-1-3-9(12(11)16)10-4-2-6-14(13(10)17)18-7-8-19-14/h9-10H,1-8H2
InChIKeyGRBVMVVGDPMSAO-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The IUPAC name of 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione (CID 56628474) is 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione.
What is the SMILES notation for 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The canonical SMILES for 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione is O=C1CCCC(C2CCCC3(OCCO3)C2=O)C1=O.
What is the InChIKey of 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
The InChIKey is GRBVMVVGDPMSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-11-5-1-3-9(12(11)16)10-4-2-6-14(13(10)17)18-7-8-19-14/h9-10H,1-8H2.
What are the key properties of 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione?
3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione has a molecular weight of 266.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1,4-dioxaspiro[4.5]decan-7-yl)cyclohexane-1,2-dione is sourced from PubChem (CID 56628474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).