bis(1-iodoheptadecyl) carbonate

C35H68I2O3 — CID 165175402

IUPACbis(1-iodoheptadecyl) carbonate
SMILESCCCCCCCCCCCCCCCCC(I)OC(=O)OC(I)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68I2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)39-35(38)40-34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyMSEVUKJCFUZEQS-UHFFFAOYSA-N
MW790.73 g/mol
LogP14.40
Rot. Bonds32

About bis(1-iodoheptadecyl) carbonate

bis(1-iodoheptadecyl) carbonate (PubChem CID 165175402) has the molecular formula C35H68I2O3 and a molecular weight of 790.73 g/mol. Its IUPAC name is bis(1-iodoheptadecyl) carbonate.

Molecular Properties

Compound Namebis(1-iodoheptadecyl) carbonate
PubChem CID165175402
Molecular FormulaC35H68I2O3
Molecular Weight790.73 g/mol
Exact Mass790.33
IUPAC Namebis(1-iodoheptadecyl) carbonate
SMILESCCCCCCCCCCCCCCCCC(I)OC(=O)OC(I)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68I2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)39-35(38)40-34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyMSEVUKJCFUZEQS-UHFFFAOYSA-N
XLogP14.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.73
LogP ≤ 514.40
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

1-iododecyl acetate
CID 155063034
1-iodotridecyl prop-2-enoate
CID 90218413
bis(1-hydroxydodecyl) carbonate
CID 141306739
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
1-iodo-1-(1-iodohexoxy)hexane
CID 87803004
1-iodooctyl nitrate
CID 87604424
1-iododecyl hydrogen sulfite
CID 175160280
2-iododecanoyl 2-iododecanoate
CID 171061308
1-iodoethyl 2-octyldecanoate
CID 130341553
1-acetyloxytetradecyl acetate
CID 88785738
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-iodotetradecanoic acid
CID 536352

Frequently Asked Questions

What is the IUPAC name of bis(1-iodoheptadecyl) carbonate?
The IUPAC name of bis(1-iodoheptadecyl) carbonate (CID 165175402) is bis(1-iodoheptadecyl) carbonate.
What is the SMILES notation for bis(1-iodoheptadecyl) carbonate?
The canonical SMILES for bis(1-iodoheptadecyl) carbonate is CCCCCCCCCCCCCCCCC(I)OC(=O)OC(I)CCCCCCCCCCCCCCCC.
What is the InChIKey of bis(1-iodoheptadecyl) carbonate?
The InChIKey is MSEVUKJCFUZEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68I2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)39-35(38)40-34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of bis(1-iodoheptadecyl) carbonate?
bis(1-iodoheptadecyl) carbonate has a molecular weight of 790.73 g/mol, XLogP of 14.40, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-iodoheptadecyl) carbonate is sourced from PubChem (CID 165175402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).