1-spiro[3.3]heptan-2-ylethanone

C9H14O — CID 118553192

IUPAC1-spiro[3.3]heptan-2-ylethanone
SMILESCC(=O)C1CC2(CCC2)C1
InChIInChI=1S/C9H14O/c1-7(10)8-5-9(6-8)3-2-4-9/h8H,2-6H2,1H3
InChIKeySUKOGCNYFGIBDN-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds1

About 1-spiro[3.3]heptan-2-ylethanone

1-spiro[3.3]heptan-2-ylethanone (PubChem CID 118553192) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-spiro[3.3]heptan-2-ylethanone.

Molecular Properties

Compound Name1-spiro[3.3]heptan-2-ylethanone
PubChem CID118553192
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-spiro[3.3]heptan-2-ylethanone
SMILESCC(=O)C1CC2(CCC2)C1
InChIInChI=1S/C9H14O/c1-7(10)8-5-9(6-8)3-2-4-9/h8H,2-6H2,1H3
InChIKeySUKOGCNYFGIBDN-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 1-spiro[3.3]heptan-2-ylethanone?
The IUPAC name of 1-spiro[3.3]heptan-2-ylethanone (CID 118553192) is 1-spiro[3.3]heptan-2-ylethanone.
What is the SMILES notation for 1-spiro[3.3]heptan-2-ylethanone?
The canonical SMILES for 1-spiro[3.3]heptan-2-ylethanone is CC(=O)C1CC2(CCC2)C1.
What is the InChIKey of 1-spiro[3.3]heptan-2-ylethanone?
The InChIKey is SUKOGCNYFGIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(10)8-5-9(6-8)3-2-4-9/h8H,2-6H2,1H3.
What are the key properties of 1-spiro[3.3]heptan-2-ylethanone?
1-spiro[3.3]heptan-2-ylethanone has a molecular weight of 138.21 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[3.3]heptan-2-ylethanone is sourced from PubChem (CID 118553192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).