2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

C14H22O3 — CID 90930023

IUPAC2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESCC(C)C.O=C1CC2(CC3CCC2C3)C(=O)O1
InChIInChI=1S/C10H12O3.C4H10/c11-8-5-10(9(12)13-8)4-6-1-2-7(10)3-6;1-4(2)3/h6-7H,1-5H2;4H,1-3H3
InChIKeyCXNMQOWPUBAXMI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.93
Rot. Bonds

About 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (PubChem CID 90930023) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.

Molecular Properties

Compound Name2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
PubChem CID90930023
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESCC(C)C.O=C1CC2(CC3CCC2C3)C(=O)O1
InChIInChI=1S/C10H12O3.C4H10/c11-8-5-10(9(12)13-8)4-6-1-2-7(10)3-6;1-4(2)3/h6-7H,1-5H2;4H,1-3H3
InChIKeyCXNMQOWPUBAXMI-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The IUPAC name of 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (CID 90930023) is 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.
What is the SMILES notation for 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The canonical SMILES for 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is CC(C)C.O=C1CC2(CC3CCC2C3)C(=O)O1.
What is the InChIKey of 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The InChIKey is CXNMQOWPUBAXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C4H10/c11-8-5-10(9(12)13-8)4-6-1-2-7(10)3-6;1-4(2)3/h6-7H,1-5H2;4H,1-3H3.
What are the key properties of 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione has a molecular weight of 238.33 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 90930023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).