2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one

C17H26O3 — CID 22754694

IUPAC2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one
SMILESCCCCCC(=O)C(C)(C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O3/c1-6-7-8-9-16(18)17(2,3)13-10-14(19-4)12-15(11-13)20-5/h10-12H,6-9H2,1-5H3
InChIKeyCESOOMHHYQVOHN-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.13
Rot. Bonds8

About 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one

2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one (PubChem CID 22754694) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one
PubChem CID22754694
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one
SMILESCCCCCC(=O)C(C)(C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O3/c1-6-7-8-9-16(18)17(2,3)13-10-14(19-4)12-15(11-13)20-5/h10-12H,6-9H2,1-5H3
InChIKeyCESOOMHHYQVOHN-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.13
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-(3,5-dimethoxyphenyl)-2-methyloctan-3-one?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one (CID 22754694) is 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one is CCCCCC(=O)C(C)(C)c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one?
The InChIKey is CESOOMHHYQVOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-7-8-9-16(18)17(2,3)13-10-14(19-4)12-15(11-13)20-5/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one?
2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one has a molecular weight of 278.39 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-2-methyloctan-3-one is sourced from PubChem (CID 22754694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).