2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione

C17H19NO4 — CID 13166839

IUPAC2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1COC2(CCCCC2)O1
InChIInChI=1S/C17H19NO4/c19-15-13-6-2-3-7-14(13)16(20)18(15)10-12-11-21-17(22-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyMDXRTSUREQMDPB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.36
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione

2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione (PubChem CID 13166839) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione
PubChem CID13166839
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1COC2(CCCCC2)O1
InChIInChI=1S/C17H19NO4/c19-15-13-6-2-3-7-14(13)16(20)18(15)10-12-11-21-17(22-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyMDXRTSUREQMDPB-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione (CID 13166839) is 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1COC2(CCCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is MDXRTSUREQMDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-13-6-2-3-7-14(13)16(20)18(15)10-12-11-21-17(22-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione?
2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 301.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 13166839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).