benzyl 2,6-diiodohexanoate

C13H16I2O2 — CID 22111708

IUPACbenzyl 2,6-diiodohexanoate
SMILESO=C(OCc1ccccc1)C(I)CCCCI
InChIInChI=1S/C13H16I2O2/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGTLUEXJRCPZRFO-UHFFFAOYSA-N
MW458.08 g/mol
LogP4.14
Rot. Bonds7

About benzyl 2,6-diiodohexanoate

benzyl 2,6-diiodohexanoate (PubChem CID 22111708) has the molecular formula C13H16I2O2 and a molecular weight of 458.08 g/mol. Its IUPAC name is benzyl 2,6-diiodohexanoate.

Molecular Properties

Compound Namebenzyl 2,6-diiodohexanoate
PubChem CID22111708
Molecular FormulaC13H16I2O2
Molecular Weight458.08 g/mol
Exact Mass457.92
IUPAC Namebenzyl 2,6-diiodohexanoate
SMILESO=C(OCc1ccccc1)C(I)CCCCI
InChIInChI=1S/C13H16I2O2/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGTLUEXJRCPZRFO-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.08
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-amino-2-iodopropanoate
CID 57172604
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-amino-2-hydroxyacetate
CID 123342440
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-diiodohexanoate?
The IUPAC name of benzyl 2,6-diiodohexanoate (CID 22111708) is benzyl 2,6-diiodohexanoate.
What is the SMILES notation for benzyl 2,6-diiodohexanoate?
The canonical SMILES for benzyl 2,6-diiodohexanoate is O=C(OCc1ccccc1)C(I)CCCCI.
What is the InChIKey of benzyl 2,6-diiodohexanoate?
The InChIKey is GTLUEXJRCPZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2O2/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of benzyl 2,6-diiodohexanoate?
benzyl 2,6-diiodohexanoate has a molecular weight of 458.08 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-diiodohexanoate is sourced from PubChem (CID 22111708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).