1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one

C14H17IO3 — CID 100921190

IUPAC1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1cccc(OCOC)c1I
InChIInChI=1S/C14H17IO3/c1-3-4-5-8-12(16)11-7-6-9-13(14(11)15)18-10-17-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyJXMDTVFNVKXSKY-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.81
Rot. Bonds8

About 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one

1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one (PubChem CID 100921190) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one
PubChem CID100921190
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1cccc(OCOC)c1I
InChIInChI=1S/C14H17IO3/c1-3-4-5-8-12(16)11-7-6-9-13(14(11)15)18-10-17-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyJXMDTVFNVKXSKY-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one?
The IUPAC name of 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one (CID 100921190) is 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one.
What is the SMILES notation for 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one?
The canonical SMILES for 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one is C=CCCCC(=O)c1cccc(OCOC)c1I.
What is the InChIKey of 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one?
The InChIKey is JXMDTVFNVKXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-3-4-5-8-12(16)11-7-6-9-13(14(11)15)18-10-17-2/h3,6-7,9H,1,4-5,8,10H2,2H3.
What are the key properties of 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one?
1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one has a molecular weight of 360.19 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-3-(methoxymethoxy)phenyl]hex-5-en-1-one is sourced from PubChem (CID 100921190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).