2,2-dimethylspiro[2.4]heptan-1-one

C9H14O — CID 130031044

IUPAC2,2-dimethylspiro[2.4]heptan-1-one
SMILESCC1(C)C(=O)C12CCCC2
InChIInChI=1S/C9H14O/c1-8(2)7(10)9(8)5-3-4-6-9/h3-6H2,1-2H3
InChIKeyPECCNIYAPOZKBH-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds

About 2,2-dimethylspiro[2.4]heptan-1-one

2,2-dimethylspiro[2.4]heptan-1-one (PubChem CID 130031044) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,2-dimethylspiro[2.4]heptan-1-one.

Molecular Properties

Compound Name2,2-dimethylspiro[2.4]heptan-1-one
PubChem CID130031044
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,2-dimethylspiro[2.4]heptan-1-one
SMILESCC1(C)C(=O)C12CCCC2
InChIInChI=1S/C9H14O/c1-8(2)7(10)9(8)5-3-4-6-9/h3-6H2,1-2H3
InChIKeyPECCNIYAPOZKBH-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[2.4]heptan-1-one?
The IUPAC name of 2,2-dimethylspiro[2.4]heptan-1-one (CID 130031044) is 2,2-dimethylspiro[2.4]heptan-1-one.
What is the SMILES notation for 2,2-dimethylspiro[2.4]heptan-1-one?
The canonical SMILES for 2,2-dimethylspiro[2.4]heptan-1-one is CC1(C)C(=O)C12CCCC2.
What is the InChIKey of 2,2-dimethylspiro[2.4]heptan-1-one?
The InChIKey is PECCNIYAPOZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)7(10)9(8)5-3-4-6-9/h3-6H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[2.4]heptan-1-one?
2,2-dimethylspiro[2.4]heptan-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylspiro[2.4]heptan-1-one is sourced from PubChem (CID 130031044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).