(1-iodo-2-methylpropyl) tridecyl carbonate

C18H35IO3 — CID 172567594

IUPAC(1-iodo-2-methylpropyl) tridecyl carbonate
SMILESCCCCCCCCCCCCCOC(=O)OC(I)C(C)C
InChIInChI=1S/C18H35IO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)22-17(19)16(2)3/h16-17H,4-15H2,1-3H3
InChIKeyHDJIFMCHEXRNFL-UHFFFAOYSA-N
MW426.38 g/mol
LogP6.87
Rot. Bonds14

About (1-iodo-2-methylpropyl) tridecyl carbonate

(1-iodo-2-methylpropyl) tridecyl carbonate (PubChem CID 172567594) has the molecular formula C18H35IO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is (1-iodo-2-methylpropyl) tridecyl carbonate.

Molecular Properties

Compound Name(1-iodo-2-methylpropyl) tridecyl carbonate
PubChem CID172567594
Molecular FormulaC18H35IO3
Molecular Weight426.38 g/mol
Exact Mass426.16
IUPAC Name(1-iodo-2-methylpropyl) tridecyl carbonate
SMILESCCCCCCCCCCCCCOC(=O)OC(I)C(C)C
InChIInChI=1S/C18H35IO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)22-17(19)16(2)3/h16-17H,4-15H2,1-3H3
InChIKeyHDJIFMCHEXRNFL-UHFFFAOYSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.87
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

dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
butan-2-yl nonyl carbonate
CID 135224877
hexoxycarbonyl hexyl carbonate
CID 18974231
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
azane;dioctyl carbonate
CID 174626203
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
CID 140616883
2,4-dimethylpentan-3-yl [(Z)-octadec-9-enyl] carbonate
CID 58356944
azane;methyl tetradecyl carbonate
CID 118914581

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-methylpropyl) tridecyl carbonate?
The IUPAC name of (1-iodo-2-methylpropyl) tridecyl carbonate (CID 172567594) is (1-iodo-2-methylpropyl) tridecyl carbonate.
What is the SMILES notation for (1-iodo-2-methylpropyl) tridecyl carbonate?
The canonical SMILES for (1-iodo-2-methylpropyl) tridecyl carbonate is CCCCCCCCCCCCCOC(=O)OC(I)C(C)C.
What is the InChIKey of (1-iodo-2-methylpropyl) tridecyl carbonate?
The InChIKey is HDJIFMCHEXRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35IO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)22-17(19)16(2)3/h16-17H,4-15H2,1-3H3.
What are the key properties of (1-iodo-2-methylpropyl) tridecyl carbonate?
(1-iodo-2-methylpropyl) tridecyl carbonate has a molecular weight of 426.38 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-methylpropyl) tridecyl carbonate is sourced from PubChem (CID 172567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).