3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone

C21H32O6 — CID 132574868

IUPAC3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
SMILESCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C21H32O6/c1-13(22)19(3,4)15(24)9-11-17(26)21(7,8)18(27)12-10-16(25)20(5,6)14(2)23/h9-12H2,1-8H3
InChIKeyAFSXGLZAPVJGIA-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.08
Rot. Bonds12

About 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone

3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone (PubChem CID 132574868) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone.

Molecular Properties

Compound Name3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
PubChem CID132574868
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
SMILESCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C21H32O6/c1-13(22)19(3,4)15(24)9-11-17(26)21(7,8)18(27)12-10-16(25)20(5,6)14(2)23/h9-12H2,1-8H3
InChIKeyAFSXGLZAPVJGIA-UHFFFAOYSA-N
XLogP3.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone?
The IUPAC name of 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone (CID 132574868) is 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone.
What is the SMILES notation for 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone?
The canonical SMILES for 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone is CC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(C)=O.
What is the InChIKey of 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone?
The InChIKey is AFSXGLZAPVJGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-13(22)19(3,4)15(24)9-11-17(26)21(7,8)18(27)12-10-16(25)20(5,6)14(2)23/h9-12H2,1-8H3.
What are the key properties of 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone?
3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone has a molecular weight of 380.48 g/mol, XLogP of 3.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone is sourced from PubChem (CID 132574868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).