2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one

C26H48O3 — CID 162724334

IUPAC2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(COC)C(=O)CCC1(C)C
InChIInChI=1S/C26H48O3/c1-26(2)20-19-25(27)23(22-29-4)24(26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-28-3/h5-22H2,1-4H3
InChIKeyJESJFPIKXIRESI-UHFFFAOYSA-N
MW408.67 g/mol
LogP7.43
Rot. Bonds18

About 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one

2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 162724334) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID162724334
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(COC)C(=O)CCC1(C)C
InChIInChI=1S/C26H48O3/c1-26(2)20-19-25(27)23(22-29-4)24(26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-28-3/h5-22H2,1-4H3
InChIKeyJESJFPIKXIRESI-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.43
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 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one (CID 162724334) is 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one is COCCCCCCCCCCCCCCCC1=C(COC)C(=O)CCC1(C)C.
What is the InChIKey of 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is JESJFPIKXIRESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-26(2)20-19-25(27)23(22-29-4)24(26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-28-3/h5-22H2,1-4H3.
What are the key properties of 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one?
2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 408.67 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162724334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).