6-chlorohexyl methyl carbonate

C8H15ClO3 — CID 91697406

IUPAC6-chlorohexyl methyl carbonate
SMILESCOC(=O)OCCCCCCCl
InChIInChI=1S/C8H15ClO3/c1-11-8(10)12-7-5-3-2-4-6-9/h2-7H2,1H3
InChIKeySXLFLUNEBCECFY-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.57
Rot. Bonds6

About 6-chlorohexyl methyl carbonate

6-chlorohexyl methyl carbonate (PubChem CID 91697406) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is 6-chlorohexyl methyl carbonate.

Molecular Properties

Compound Name6-chlorohexyl methyl carbonate
PubChem CID91697406
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name6-chlorohexyl methyl carbonate
SMILESCOC(=O)OCCCCCCCl
InChIInChI=1S/C8H15ClO3/c1-11-8(10)12-7-5-3-2-4-6-9/h2-7H2,1H3
InChIKeySXLFLUNEBCECFY-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl methyl carbonate?
The IUPAC name of 6-chlorohexyl methyl carbonate (CID 91697406) is 6-chlorohexyl methyl carbonate.
What is the SMILES notation for 6-chlorohexyl methyl carbonate?
The canonical SMILES for 6-chlorohexyl methyl carbonate is COC(=O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl methyl carbonate?
The InChIKey is SXLFLUNEBCECFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-11-8(10)12-7-5-3-2-4-6-9/h2-7H2,1H3.
What are the key properties of 6-chlorohexyl methyl carbonate?
6-chlorohexyl methyl carbonate has a molecular weight of 194.66 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl methyl carbonate is sourced from PubChem (CID 91697406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).