5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one

C16H28O3 — CID 86127688

IUPAC5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCCCCCCCCCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-16-12-14(17)11-15(2,19-16)18-13-16/h3-13H2,1-2H3
InChIKeyPIMWQQQJSCEAQD-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.99
Rot. Bonds8

About 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one

5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 86127688) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID86127688
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCCCCCCCCCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-16-12-14(17)11-15(2,19-16)18-13-16/h3-13H2,1-2H3
InChIKeyPIMWQQQJSCEAQD-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 86127688) is 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CCCCCCCCCC12COC(C)(CC(=O)C1)O2.
What is the InChIKey of 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is PIMWQQQJSCEAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-16-12-14(17)11-15(2,19-16)18-13-16/h3-13H2,1-2H3.
What are the key properties of 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 268.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-nonyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 86127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).