1-cyclobutylheptane-1,6-dione

C11H18O2 — CID 59531069

IUPAC1-cyclobutylheptane-1,6-dione
SMILESCC(=O)CCCCC(=O)C1CCC1
InChIInChI=1S/C11H18O2/c1-9(12)5-2-3-8-11(13)10-6-4-7-10/h10H,2-8H2,1H3
InChIKeyLVYKTQSXYWENSP-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.51
Rot. Bonds6

About 1-cyclobutylheptane-1,6-dione

1-cyclobutylheptane-1,6-dione (PubChem CID 59531069) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-cyclobutylheptane-1,6-dione.

Molecular Properties

Compound Name1-cyclobutylheptane-1,6-dione
PubChem CID59531069
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-cyclobutylheptane-1,6-dione
SMILESCC(=O)CCCCC(=O)C1CCC1
InChIInChI=1S/C11H18O2/c1-9(12)5-2-3-8-11(13)10-6-4-7-10/h10H,2-8H2,1H3
InChIKeyLVYKTQSXYWENSP-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.51
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 134987719
CID 140659203
CID 140659203
1-cyclobutyl-3-sulfanylpropan-1-one
CID 89053234
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CID 116551360
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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylheptane-1,6-dione?
The IUPAC name of 1-cyclobutylheptane-1,6-dione (CID 59531069) is 1-cyclobutylheptane-1,6-dione.
What is the SMILES notation for 1-cyclobutylheptane-1,6-dione?
The canonical SMILES for 1-cyclobutylheptane-1,6-dione is CC(=O)CCCCC(=O)C1CCC1.
What is the InChIKey of 1-cyclobutylheptane-1,6-dione?
The InChIKey is LVYKTQSXYWENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(12)5-2-3-8-11(13)10-6-4-7-10/h10H,2-8H2,1H3.
What are the key properties of 1-cyclobutylheptane-1,6-dione?
1-cyclobutylheptane-1,6-dione has a molecular weight of 182.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylheptane-1,6-dione is sourced from PubChem (CID 59531069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).