cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate

C16H29IO3 — CID 118422663

IUPACcyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)OI)C(=O)OC1CCCCC1
InChIInChI=1S/C16H29IO3/c1-12(2)16(5,11-15(3,4)20-17)14(18)19-13-9-7-6-8-10-13/h12-13H,6-11H2,1-5H3
InChIKeyOFIDPJVERRCPGA-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.06
Rot. Bonds6

About cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate

cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 118422663) has the molecular formula C16H29IO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namecyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID118422663
Molecular FormulaC16H29IO3
Molecular Weight396.31 g/mol
Exact Mass396.12
IUPAC Namecyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)OI)C(=O)OC1CCCCC1
InChIInChI=1S/C16H29IO3/c1-12(2)16(5,11-15(3,4)20-17)14(18)19-13-9-7-6-8-10-13/h12-13H,6-11H2,1-5H3
InChIKeyOFIDPJVERRCPGA-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
cyclohexyl 2-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propanoate
CID 145213360
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
2-cyclohexyloxypropan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 134286032
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522
cyclohexyl acetate;iodoethane
CID 174262238
cycloheptadecyl acetate
CID 57215828
cyclohexyl 3-iodo-2-methylpropanoate
CID 155283171
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate (CID 118422663) is cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)OI)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is OFIDPJVERRCPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO3/c1-12(2)16(5,11-15(3,4)20-17)14(18)19-13-9-7-6-8-10-13/h12-13H,6-11H2,1-5H3.
What are the key properties of cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate?
cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 396.31 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-iodooxy-2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 118422663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).