1,8-di(cyclobutyl)octane-1,8-dione

C16H26O2 — CID 70972585

IUPAC1,8-di(cyclobutyl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)C1CCC1)C1CCC1
InChIInChI=1S/C16H26O2/c17-15(13-7-5-8-13)11-3-1-2-4-12-16(18)14-9-6-10-14/h13-14H,1-12H2
InChIKeyHZIDHEMUCRBYKQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.07
Rot. Bonds9

About 1,8-di(cyclobutyl)octane-1,8-dione

1,8-di(cyclobutyl)octane-1,8-dione (PubChem CID 70972585) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1,8-di(cyclobutyl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-di(cyclobutyl)octane-1,8-dione
PubChem CID70972585
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1,8-di(cyclobutyl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)C1CCC1)C1CCC1
InChIInChI=1S/C16H26O2/c17-15(13-7-5-8-13)11-3-1-2-4-12-16(18)14-9-6-10-14/h13-14H,1-12H2
InChIKeyHZIDHEMUCRBYKQ-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1,8-di(cyclobutyl)octane-1,8-dione?
The IUPAC name of 1,8-di(cyclobutyl)octane-1,8-dione (CID 70972585) is 1,8-di(cyclobutyl)octane-1,8-dione.
What is the SMILES notation for 1,8-di(cyclobutyl)octane-1,8-dione?
The canonical SMILES for 1,8-di(cyclobutyl)octane-1,8-dione is O=C(CCCCCCC(=O)C1CCC1)C1CCC1.
What is the InChIKey of 1,8-di(cyclobutyl)octane-1,8-dione?
The InChIKey is HZIDHEMUCRBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c17-15(13-7-5-8-13)11-3-1-2-4-12-16(18)14-9-6-10-14/h13-14H,1-12H2.
What are the key properties of 1,8-di(cyclobutyl)octane-1,8-dione?
1,8-di(cyclobutyl)octane-1,8-dione has a molecular weight of 250.38 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-di(cyclobutyl)octane-1,8-dione is sourced from PubChem (CID 70972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).