1-(3,4,5-trimethoxyphenyl)octan-1-one

C17H26O4 — CID 114966527

IUPAC1-(3,4,5-trimethoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H26O4/c1-5-6-7-8-9-10-14(18)13-11-15(19-2)17(21-4)16(12-13)20-3/h11-12H,5-10H2,1-4H3
InChIKeyGUVQKGZKOXUSPQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.26
Rot. Bonds10

About 1-(3,4,5-trimethoxyphenyl)octan-1-one

1-(3,4,5-trimethoxyphenyl)octan-1-one (PubChem CID 114966527) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)octan-1-one.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)octan-1-one
PubChem CID114966527
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-(3,4,5-trimethoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H26O4/c1-5-6-7-8-9-10-14(18)13-11-15(19-2)17(21-4)16(12-13)20-3/h11-12H,5-10H2,1-4H3
InChIKeyGUVQKGZKOXUSPQ-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.26
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

ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)octan-1-one?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)octan-1-one (CID 114966527) is 1-(3,4,5-trimethoxyphenyl)octan-1-one.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)octan-1-one?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)octan-1-one is CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)octan-1-one?
The InChIKey is GUVQKGZKOXUSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-7-8-9-10-14(18)13-11-15(19-2)17(21-4)16(12-13)20-3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)octan-1-one?
1-(3,4,5-trimethoxyphenyl)octan-1-one has a molecular weight of 294.39 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)octan-1-one is sourced from PubChem (CID 114966527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).