7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C17H30O3 — CID 14282949

IUPAC7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCCCCCCCCCCC1OC2(C)CCC(=O)C1O2
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-15-16-14(18)12-13-17(2,19-15)20-16/h15-16H,3-13H2,1-2H3
InChIKeyLSPFLWXRVYABRK-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.38
Rot. Bonds9

About 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 14282949) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID14282949
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCCCCCCCCCCC1OC2(C)CCC(=O)C1O2
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-15-16-14(18)12-13-17(2,19-15)20-16/h15-16H,3-13H2,1-2H3
InChIKeyLSPFLWXRVYABRK-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.38
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 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 14282949) is 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CCCCCCCCCCC1OC2(C)CCC(=O)C1O2.
What is the InChIKey of 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is LSPFLWXRVYABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-15-16-14(18)12-13-17(2,19-15)20-16/h15-16H,3-13H2,1-2H3.
What are the key properties of 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 282.42 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 14282949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).