2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione

C14H21NO4 — CID 567113

IUPAC2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESCCCCN1C(=O)C2CCC3(CC2C1=O)OCCO3
InChIInChI=1S/C14H21NO4/c1-2-3-6-15-12(16)10-4-5-14(18-7-8-19-14)9-11(10)13(15)17/h10-11H,2-9H2,1H3
InChIKeyIZHNAPDZZOPIEK-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.31
Rot. Bonds3

About 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione

2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (PubChem CID 567113) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.

Molecular Properties

Compound Name2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
PubChem CID567113
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESCCCCN1C(=O)C2CCC3(CC2C1=O)OCCO3
InChIInChI=1S/C14H21NO4/c1-2-3-6-15-12(16)10-4-5-14(18-7-8-19-14)9-11(10)13(15)17/h10-11H,2-9H2,1H3
InChIKeyIZHNAPDZZOPIEK-UHFFFAOYSA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.31
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'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The IUPAC name of 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (CID 567113) is 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.
What is the SMILES notation for 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The canonical SMILES for 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is CCCCN1C(=O)C2CCC3(CC2C1=O)OCCO3.
What is the InChIKey of 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The InChIKey is IZHNAPDZZOPIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-6-15-12(16)10-4-5-14(18-7-8-19-14)9-11(10)13(15)17/h10-11H,2-9H2,1H3.
What are the key properties of 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione has a molecular weight of 267.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-butylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is sourced from PubChem (CID 567113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).