heptyl iodomethyl carbonate

C9H17IO3 — CID 23449029

IUPACheptyl iodomethyl carbonate
SMILESCCCCCCCOC(=O)OCI
InChIInChI=1S/C9H17IO3/c1-2-3-4-5-6-7-12-9(11)13-8-10/h2-8H2,1H3
InChIKeyMVKGEJRISGAFPM-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.50
Rot. Bonds7

About heptyl iodomethyl carbonate

heptyl iodomethyl carbonate (PubChem CID 23449029) has the molecular formula C9H17IO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is heptyl iodomethyl carbonate.

Molecular Properties

Compound Nameheptyl iodomethyl carbonate
PubChem CID23449029
Molecular FormulaC9H17IO3
Molecular Weight300.14 g/mol
Exact Mass300.02
IUPAC Nameheptyl iodomethyl carbonate
SMILESCCCCCCCOC(=O)OCI
InChIInChI=1S/C9H17IO3/c1-2-3-4-5-6-7-12-9(11)13-8-10/h2-8H2,1H3
InChIKeyMVKGEJRISGAFPM-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.50
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

iodomethyl undecyl carbonate
CID 139557128
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 heptyl iodomethyl carbonate?
The IUPAC name of heptyl iodomethyl carbonate (CID 23449029) is heptyl iodomethyl carbonate.
What is the SMILES notation for heptyl iodomethyl carbonate?
The canonical SMILES for heptyl iodomethyl carbonate is CCCCCCCOC(=O)OCI.
What is the InChIKey of heptyl iodomethyl carbonate?
The InChIKey is MVKGEJRISGAFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO3/c1-2-3-4-5-6-7-12-9(11)13-8-10/h2-8H2,1H3.
What are the key properties of heptyl iodomethyl carbonate?
heptyl iodomethyl carbonate has a molecular weight of 300.14 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl iodomethyl carbonate is sourced from PubChem (CID 23449029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).