1-spiro[4.5]deca-2,9-dien-10-ylethanone

C12H16O — CID 68726783

IUPAC1-spiro[4.5]deca-2,9-dien-10-ylethanone
SMILESCC(=O)C1=CCCCC12CC=CC2
InChIInChI=1S/C12H16O/c1-10(13)11-6-2-3-7-12(11)8-4-5-9-12/h4-6H,2-3,7-9H2,1H3
InChIKeyTWOIFRYTZYPKRH-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds1

About 1-spiro[4.5]deca-2,9-dien-10-ylethanone

1-spiro[4.5]deca-2,9-dien-10-ylethanone (PubChem CID 68726783) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-spiro[4.5]deca-2,9-dien-10-ylethanone.

Molecular Properties

Compound Name1-spiro[4.5]deca-2,9-dien-10-ylethanone
PubChem CID68726783
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-spiro[4.5]deca-2,9-dien-10-ylethanone
SMILESCC(=O)C1=CCCCC12CC=CC2
InChIInChI=1S/C12H16O/c1-10(13)11-6-2-3-7-12(11)8-4-5-9-12/h4-6H,2-3,7-9H2,1H3
InChIKeyTWOIFRYTZYPKRH-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[4.5]deca-2,9-dien-10-ylethanone?
The IUPAC name of 1-spiro[4.5]deca-2,9-dien-10-ylethanone (CID 68726783) is 1-spiro[4.5]deca-2,9-dien-10-ylethanone.
What is the SMILES notation for 1-spiro[4.5]deca-2,9-dien-10-ylethanone?
The canonical SMILES for 1-spiro[4.5]deca-2,9-dien-10-ylethanone is CC(=O)C1=CCCCC12CC=CC2.
What is the InChIKey of 1-spiro[4.5]deca-2,9-dien-10-ylethanone?
The InChIKey is TWOIFRYTZYPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10(13)11-6-2-3-7-12(11)8-4-5-9-12/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 1-spiro[4.5]deca-2,9-dien-10-ylethanone?
1-spiro[4.5]deca-2,9-dien-10-ylethanone has a molecular weight of 176.26 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[4.5]deca-2,9-dien-10-ylethanone is sourced from PubChem (CID 68726783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).