1-methoxy-2,2-dimethyltridecan-6-one

C16H32O2 — CID 87392434

IUPAC1-methoxy-2,2-dimethyltridecan-6-one
SMILESCCCCCCCC(=O)CCCC(C)(C)COC
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-11-15(17)12-10-13-16(2,3)14-18-4/h5-14H2,1-4H3
InChIKeyBLNXKISHKKGESL-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.76
Rot. Bonds12

About 1-methoxy-2,2-dimethyltridecan-6-one

1-methoxy-2,2-dimethyltridecan-6-one (PubChem CID 87392434) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-methoxy-2,2-dimethyltridecan-6-one.

Molecular Properties

Compound Name1-methoxy-2,2-dimethyltridecan-6-one
PubChem CID87392434
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name1-methoxy-2,2-dimethyltridecan-6-one
SMILESCCCCCCCC(=O)CCCC(C)(C)COC
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-11-15(17)12-10-13-16(2,3)14-18-4/h5-14H2,1-4H3
InChIKeyBLNXKISHKKGESL-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.76
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-methoxy-2,2-dimethyltridecan-6-one?
The IUPAC name of 1-methoxy-2,2-dimethyltridecan-6-one (CID 87392434) is 1-methoxy-2,2-dimethyltridecan-6-one.
What is the SMILES notation for 1-methoxy-2,2-dimethyltridecan-6-one?
The canonical SMILES for 1-methoxy-2,2-dimethyltridecan-6-one is CCCCCCCC(=O)CCCC(C)(C)COC.
What is the InChIKey of 1-methoxy-2,2-dimethyltridecan-6-one?
The InChIKey is BLNXKISHKKGESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-6-7-8-9-11-15(17)12-10-13-16(2,3)14-18-4/h5-14H2,1-4H3.
What are the key properties of 1-methoxy-2,2-dimethyltridecan-6-one?
1-methoxy-2,2-dimethyltridecan-6-one has a molecular weight of 256.43 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,2-dimethyltridecan-6-one is sourced from PubChem (CID 87392434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).