3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

C26H48O2 — CID 162724283

IUPAC3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C26H48O2/c1-23-24(26(2,3)21-20-25(23)27)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-28-4/h5-22H2,1-4H3
InChIKeyXEFFQJPSGMMUQR-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.19
Rot. Bonds17

About 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 162724283) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID162724283
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C26H48O2/c1-23-24(26(2,3)21-20-25(23)27)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-28-4/h5-22H2,1-4H3
InChIKeyXEFFQJPSGMMUQR-UHFFFAOYSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.19
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 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 162724283) is 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one is COCCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is XEFFQJPSGMMUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-23-24(26(2,3)21-20-25(23)27)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-28-4/h5-22H2,1-4H3.
What are the key properties of 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 392.67 g/mol, XLogP of 8.19, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162724283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).