bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate

C24H37IO4 — CID 69124798

IUPACbis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate
SMILESCCCCCC(C)(C)OC(=O)c1cccc(I)c1C(=O)OC(C)(C)CCCCC
InChIInChI=1S/C24H37IO4/c1-7-9-11-16-23(3,4)28-21(26)18-14-13-15-19(25)20(18)22(27)29-24(5,6)17-12-10-8-2/h13-15H,7-12,16-17H2,1-6H3
InChIKeyCFEYTILXZPSIDU-UHFFFAOYSA-N
MW516.46 g/mol
LogP7.32
Rot. Bonds12

About bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate

bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate (PubChem CID 69124798) has the molecular formula C24H37IO4 and a molecular weight of 516.46 g/mol. Its IUPAC name is bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate
PubChem CID69124798
Molecular FormulaC24H37IO4
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Namebis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate
SMILESCCCCCC(C)(C)OC(=O)c1cccc(I)c1C(=O)OC(C)(C)CCCCC
InChIInChI=1S/C24H37IO4/c1-7-9-11-16-23(3,4)28-21(26)18-14-13-15-19(25)20(18)22(27)29-24(5,6)17-12-10-8-2/h13-15H,7-12,16-17H2,1-6H3
InChIKeyCFEYTILXZPSIDU-UHFFFAOYSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
CID 18757330
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
tert-butyl 3-(butylamino)-2-methylbenzoate
CID 151374711
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484

Frequently Asked Questions

What is the IUPAC name of bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate (CID 69124798) is bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate is CCCCCC(C)(C)OC(=O)c1cccc(I)c1C(=O)OC(C)(C)CCCCC.
What is the InChIKey of bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate?
The InChIKey is CFEYTILXZPSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IO4/c1-7-9-11-16-23(3,4)28-21(26)18-14-13-15-19(25)20(18)22(27)29-24(5,6)17-12-10-8-2/h13-15H,7-12,16-17H2,1-6H3.
What are the key properties of bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate?
bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate has a molecular weight of 516.46 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate is sourced from PubChem (CID 69124798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).