(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate

C12H21IO2 — CID 89208476

IUPAC(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(CCI)OC(=O)C1CCCCC1
InChIInChI=1S/C12H21IO2/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyBWFVDLXFVBEVGS-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.71
Rot. Bonds4

About (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate

(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate (PubChem CID 89208476) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
PubChem CID89208476
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(CCI)OC(=O)C1CCCCC1
InChIInChI=1S/C12H21IO2/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyBWFVDLXFVBEVGS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl cyclododecanecarboxylate
CID 154013086
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
4-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263047
2-methylpentan-2-yl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216140
(1-amino-2-methylpropan-2-yl) (3R)-piperidine-3-carboxylate
CID 66760874
3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262915
tert-butyl cyclopropanecarboxylate
CID 157212632
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
(4-cyclohexyl-2-methylbutan-2-yl) pyrrolidine-1-carboxylate
CID 118031632
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175188635
[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate?
The IUPAC name of (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate (CID 89208476) is (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate is CC(C)(CCI)OC(=O)C1CCCCC1.
What is the InChIKey of (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate?
The InChIKey is BWFVDLXFVBEVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3.
What are the key properties of (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate?
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate has a molecular weight of 324.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 89208476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).