iodomethyl undecyl carbonate

C13H25IO3 — CID 139557128

IUPACiodomethyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCI
InChIInChI=1S/C13H25IO3/c1-2-3-4-5-6-7-8-9-10-11-16-13(15)17-12-14/h2-12H2,1H3
InChIKeyQRYQEUYPFVMQKC-UHFFFAOYSA-N
MW356.24 g/mol
LogP5.06
Rot. Bonds11

About iodomethyl undecyl carbonate

iodomethyl undecyl carbonate (PubChem CID 139557128) has the molecular formula C13H25IO3 and a molecular weight of 356.24 g/mol. Its IUPAC name is iodomethyl undecyl carbonate.

Molecular Properties

Compound Nameiodomethyl undecyl carbonate
PubChem CID139557128
Molecular FormulaC13H25IO3
Molecular Weight356.24 g/mol
Exact Mass356.08
IUPAC Nameiodomethyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCI
InChIInChI=1S/C13H25IO3/c1-2-3-4-5-6-7-8-9-10-11-16-13(15)17-12-14/h2-12H2,1H3
InChIKeyQRYQEUYPFVMQKC-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

heptyl iodomethyl carbonate
CID 23449029
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
2-iodoethyl octyl carbonate
CID 15009140
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
hexyl 2-hydroxyethyl carbonate
CID 57493507

Frequently Asked Questions

What is the IUPAC name of iodomethyl undecyl carbonate?
The IUPAC name of iodomethyl undecyl carbonate (CID 139557128) is iodomethyl undecyl carbonate.
What is the SMILES notation for iodomethyl undecyl carbonate?
The canonical SMILES for iodomethyl undecyl carbonate is CCCCCCCCCCCOC(=O)OCI.
What is the InChIKey of iodomethyl undecyl carbonate?
The InChIKey is QRYQEUYPFVMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO3/c1-2-3-4-5-6-7-8-9-10-11-16-13(15)17-12-14/h2-12H2,1H3.
What are the key properties of iodomethyl undecyl carbonate?
iodomethyl undecyl carbonate has a molecular weight of 356.24 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl undecyl carbonate is sourced from PubChem (CID 139557128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).