methyl 2-(3-iodophenyl)hex-5-enoate

C13H15IO2 — CID 171078337

IUPACmethyl 2-(3-iodophenyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)c1cccc(I)c1
InChIInChI=1S/C13H15IO2/c1-3-4-8-12(13(15)16-2)10-6-5-7-11(14)9-10/h3,5-7,9,12H,1,4,8H2,2H3
InChIKeyOYJJFQWDKZRTRS-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-(3-iodophenyl)hex-5-enoate

methyl 2-(3-iodophenyl)hex-5-enoate (PubChem CID 171078337) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is methyl 2-(3-iodophenyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-(3-iodophenyl)hex-5-enoate
PubChem CID171078337
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Namemethyl 2-(3-iodophenyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)c1cccc(I)c1
InChIInChI=1S/C13H15IO2/c1-3-4-8-12(13(15)16-2)10-6-5-7-11(14)9-10/h3,5-7,9,12H,1,4,8H2,2H3
InChIKeyOYJJFQWDKZRTRS-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
1-(3-iodophenyl)pent-4-enylhydrazine
CID 105311465
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
CID 171078000
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
(2S)-2-phenylhex-5-enoic acid
CID 92982258
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate
CID 163468926
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
CID 175638528
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodophenyl)hex-5-enoate?
The IUPAC name of methyl 2-(3-iodophenyl)hex-5-enoate (CID 171078337) is methyl 2-(3-iodophenyl)hex-5-enoate.
What is the SMILES notation for methyl 2-(3-iodophenyl)hex-5-enoate?
The canonical SMILES for methyl 2-(3-iodophenyl)hex-5-enoate is C=CCCC(C(=O)OC)c1cccc(I)c1.
What is the InChIKey of methyl 2-(3-iodophenyl)hex-5-enoate?
The InChIKey is OYJJFQWDKZRTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2/c1-3-4-8-12(13(15)16-2)10-6-5-7-11(14)9-10/h3,5-7,9,12H,1,4,8H2,2H3.
What are the key properties of methyl 2-(3-iodophenyl)hex-5-enoate?
methyl 2-(3-iodophenyl)hex-5-enoate has a molecular weight of 330.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodophenyl)hex-5-enoate is sourced from PubChem (CID 171078337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).