1-(5-iodo-2-methoxyphenyl)hexan-1-one

C13H17IO2 — CID 43161666

IUPAC1-(5-iodo-2-methoxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(I)ccc1OC
InChIInChI=1S/C13H17IO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3
InChIKeyXGDINSVBOHAGJD-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.06
Rot. Bonds6

About 1-(5-iodo-2-methoxyphenyl)hexan-1-one

1-(5-iodo-2-methoxyphenyl)hexan-1-one (PubChem CID 43161666) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-(5-iodo-2-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(5-iodo-2-methoxyphenyl)hexan-1-one
PubChem CID43161666
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name1-(5-iodo-2-methoxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(I)ccc1OC
InChIInChI=1S/C13H17IO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3
InChIKeyXGDINSVBOHAGJD-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
N-butyl-5-iodo-2-methoxybenzamide
CID 132553879
1-(5-iodo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 43339718
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
2-ethyl-1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43339711
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-2-methoxyphenyl)hexan-1-one?
The IUPAC name of 1-(5-iodo-2-methoxyphenyl)hexan-1-one (CID 43161666) is 1-(5-iodo-2-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 1-(5-iodo-2-methoxyphenyl)hexan-1-one?
The canonical SMILES for 1-(5-iodo-2-methoxyphenyl)hexan-1-one is CCCCCC(=O)c1cc(I)ccc1OC.
What is the InChIKey of 1-(5-iodo-2-methoxyphenyl)hexan-1-one?
The InChIKey is XGDINSVBOHAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(5-iodo-2-methoxyphenyl)hexan-1-one?
1-(5-iodo-2-methoxyphenyl)hexan-1-one has a molecular weight of 332.18 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 43161666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).