4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one

C17H24O2 — CID 21049847

IUPAC4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
SMILESCC1C(C)C2CC1C1C3CC(C4CC(=O)OCC43)C21
InChIInChI=1S/C17H24O2/c1-7-8(2)10-3-9(7)16-12-4-13(17(10)16)14-6-19-15(18)5-11(12)14/h7-14,16-17H,3-6H2,1-2H3
InChIKeyNBJRRTKKXMXHRC-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.97
Rot. Bonds

About 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one

4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one (PubChem CID 21049847) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one.

Molecular Properties

Compound Name4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
PubChem CID21049847
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
SMILESCC1C(C)C2CC1C1C3CC(C4CC(=O)OCC43)C21
InChIInChI=1S/C17H24O2/c1-7-8(2)10-3-9(7)16-12-4-13(17(10)16)14-6-19-15(18)5-11(12)14/h7-14,16-17H,3-6H2,1-2H3
InChIKeyNBJRRTKKXMXHRC-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one?
The IUPAC name of 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one (CID 21049847) is 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one.
What is the SMILES notation for 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one?
The canonical SMILES for 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one is CC1C(C)C2CC1C1C3CC(C4CC(=O)OCC43)C21.
What is the InChIKey of 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one?
The InChIKey is NBJRRTKKXMXHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-7-8(2)10-3-9(7)16-12-4-13(17(10)16)14-6-19-15(18)5-11(12)14/h7-14,16-17H,3-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one?
4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one has a molecular weight of 260.38 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one is sourced from PubChem (CID 21049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).