methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate

C16H21IO3 — CID 174253201

IUPACmethyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
SMILESCOC(=O)C(CCCC(C)(C)C=O)c1cccc(I)c1
InChIInChI=1S/C16H21IO3/c1-16(2,11-18)9-5-8-14(15(19)20-3)12-6-4-7-13(17)10-12/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyZGLNLEXGUMKJRG-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.94
Rot. Bonds7

About methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate

methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate (PubChem CID 174253201) has the molecular formula C16H21IO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
PubChem CID174253201
Molecular FormulaC16H21IO3
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Namemethyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
SMILESCOC(=O)C(CCCC(C)(C)C=O)c1cccc(I)c1
InChIInChI=1S/C16H21IO3/c1-16(2,11-18)9-5-8-14(15(19)20-3)12-6-4-7-13(17)10-12/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyZGLNLEXGUMKJRG-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337
methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
CID 171078000
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
CID 175638528
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
methyl 2-phenylheptanoate
CID 143443478
methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 139503955
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate?
The IUPAC name of methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate (CID 174253201) is methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate.
What is the SMILES notation for methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate?
The canonical SMILES for methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate is COC(=O)C(CCCC(C)(C)C=O)c1cccc(I)c1.
What is the InChIKey of methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate?
The InChIKey is ZGLNLEXGUMKJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO3/c1-16(2,11-18)9-5-8-14(15(19)20-3)12-6-4-7-13(17)10-12/h4,6-7,10-11,14H,5,8-9H2,1-3H3.
What are the key properties of methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate?
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate has a molecular weight of 388.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate is sourced from PubChem (CID 174253201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).