dibenzyl 2-(10-iododecyl)-2-methylpropanedioate

C28H37IO4 — CID 10962778

IUPACdibenzyl 2-(10-iododecyl)-2-methylpropanedioate
SMILESCC(CCCCCCCCCCI)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H37IO4/c1-28(20-14-6-4-2-3-5-7-15-21-29,26(30)32-22-24-16-10-8-11-17-24)27(31)33-23-25-18-12-9-13-19-25/h8-13,16-19H,2-7,14-15,20-23H2,1H3
InChIKeyFVRIMJXOBWNYGI-UHFFFAOYSA-N
MW564.50 g/mol
LogP7.43
Rot. Bonds16

About dibenzyl 2-(10-iododecyl)-2-methylpropanedioate

dibenzyl 2-(10-iododecyl)-2-methylpropanedioate (PubChem CID 10962778) has the molecular formula C28H37IO4 and a molecular weight of 564.50 g/mol. Its IUPAC name is dibenzyl 2-(10-iododecyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedibenzyl 2-(10-iododecyl)-2-methylpropanedioate
PubChem CID10962778
Molecular FormulaC28H37IO4
Molecular Weight564.50 g/mol
Exact Mass564.17
IUPAC Namedibenzyl 2-(10-iododecyl)-2-methylpropanedioate
SMILESCC(CCCCCCCCCCI)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H37IO4/c1-28(20-14-6-4-2-3-5-7-15-21-29,26(30)32-22-24-16-10-8-11-17-24)27(31)33-23-25-18-12-9-13-19-25/h8-13,16-19H,2-7,14-15,20-23H2,1H3
InChIKeyFVRIMJXOBWNYGI-UHFFFAOYSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl 2-amino-2-methylpentanoate
CID 61276990
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(10-iododecyl)-2-methylpropanedioate?
The IUPAC name of dibenzyl 2-(10-iododecyl)-2-methylpropanedioate (CID 10962778) is dibenzyl 2-(10-iododecyl)-2-methylpropanedioate.
What is the SMILES notation for dibenzyl 2-(10-iododecyl)-2-methylpropanedioate?
The canonical SMILES for dibenzyl 2-(10-iododecyl)-2-methylpropanedioate is CC(CCCCCCCCCCI)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(10-iododecyl)-2-methylpropanedioate?
The InChIKey is FVRIMJXOBWNYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37IO4/c1-28(20-14-6-4-2-3-5-7-15-21-29,26(30)32-22-24-16-10-8-11-17-24)27(31)33-23-25-18-12-9-13-19-25/h8-13,16-19H,2-7,14-15,20-23H2,1H3.
What are the key properties of dibenzyl 2-(10-iododecyl)-2-methylpropanedioate?
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate has a molecular weight of 564.50 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(10-iododecyl)-2-methylpropanedioate is sourced from PubChem (CID 10962778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).