1-cyclobutylnonane-1,8-dione

C13H22O2 — CID 70928486

IUPAC1-cyclobutylnonane-1,8-dione
SMILESCC(=O)CCCCCCC(=O)C1CCC1
InChIInChI=1S/C13H22O2/c1-11(14)7-4-2-3-5-10-13(15)12-8-6-9-12/h12H,2-10H2,1H3
InChIKeyODQHOHPZSSLTOD-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.29
Rot. Bonds8

About 1-cyclobutylnonane-1,8-dione

1-cyclobutylnonane-1,8-dione (PubChem CID 70928486) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-cyclobutylnonane-1,8-dione.

Molecular Properties

Compound Name1-cyclobutylnonane-1,8-dione
PubChem CID70928486
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-cyclobutylnonane-1,8-dione
SMILESCC(=O)CCCCCCC(=O)C1CCC1
InChIInChI=1S/C13H22O2/c1-11(14)7-4-2-3-5-10-13(15)12-8-6-9-12/h12H,2-10H2,1H3
InChIKeyODQHOHPZSSLTOD-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 140659203
CID 140659203
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CID 10966641
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7-amino-1-cyclopentylheptan-1-one
CID 116551360
1-cycloheptylpentan-1-one
CID 65399298
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
1-cyclopentyl-5,5-dimethylhexan-1-one
CID 59118963
1-cyclopentyl-7-methyloct-6-en-1-one
CID 59350158

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylnonane-1,8-dione?
The IUPAC name of 1-cyclobutylnonane-1,8-dione (CID 70928486) is 1-cyclobutylnonane-1,8-dione.
What is the SMILES notation for 1-cyclobutylnonane-1,8-dione?
The canonical SMILES for 1-cyclobutylnonane-1,8-dione is CC(=O)CCCCCCC(=O)C1CCC1.
What is the InChIKey of 1-cyclobutylnonane-1,8-dione?
The InChIKey is ODQHOHPZSSLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(14)7-4-2-3-5-10-13(15)12-8-6-9-12/h12H,2-10H2,1H3.
What are the key properties of 1-cyclobutylnonane-1,8-dione?
1-cyclobutylnonane-1,8-dione has a molecular weight of 210.32 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylnonane-1,8-dione is sourced from PubChem (CID 70928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).