1-(2,4,6-trimethoxyphenyl)dodecan-1-one

C21H34O4 — CID 11617254

IUPAC1-(2,4,6-trimethoxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H34O4/c1-5-6-7-8-9-10-11-12-13-14-18(22)21-19(24-3)15-17(23-2)16-20(21)25-4/h15-16H,5-14H2,1-4H3
InChIKeyFFRHRANRZYCZIG-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.82
Rot. Bonds14

About 1-(2,4,6-trimethoxyphenyl)dodecan-1-one

1-(2,4,6-trimethoxyphenyl)dodecan-1-one (PubChem CID 11617254) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxyphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(2,4,6-trimethoxyphenyl)dodecan-1-one
PubChem CID11617254
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name1-(2,4,6-trimethoxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H34O4/c1-5-6-7-8-9-10-11-12-13-14-18(22)21-19(24-3)15-17(23-2)16-20(21)25-4/h15-16H,5-14H2,1-4H3
InChIKeyFFRHRANRZYCZIG-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxyphenyl)dodecan-1-one?
The IUPAC name of 1-(2,4,6-trimethoxyphenyl)dodecan-1-one (CID 11617254) is 1-(2,4,6-trimethoxyphenyl)dodecan-1-one.
What is the SMILES notation for 1-(2,4,6-trimethoxyphenyl)dodecan-1-one?
The canonical SMILES for 1-(2,4,6-trimethoxyphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-(2,4,6-trimethoxyphenyl)dodecan-1-one?
The InChIKey is FFRHRANRZYCZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-6-7-8-9-10-11-12-13-14-18(22)21-19(24-3)15-17(23-2)16-20(21)25-4/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethoxyphenyl)dodecan-1-one?
1-(2,4,6-trimethoxyphenyl)dodecan-1-one has a molecular weight of 350.50 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxyphenyl)dodecan-1-one is sourced from PubChem (CID 11617254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).