hexyl methyl carbonate

C8H16O3 — CID 6421217

IUPAChexyl methyl carbonate
SMILESCCCCCCOC(=O)OC
InChIInChI=1S/C8H16O3/c1-3-4-5-6-7-11-8(9)10-2/h3-7H2,1-2H3
InChIKeyZMMHOYZEWJGLPA-UHFFFAOYSA-N
MW160.21 g/mol
LogP2.35
Rot. Bonds5

About hexyl methyl carbonate

hexyl methyl carbonate (PubChem CID 6421217) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is hexyl methyl carbonate.

Molecular Properties

Compound Namehexyl methyl carbonate
PubChem CID6421217
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namehexyl methyl carbonate
SMILESCCCCCCOC(=O)OC
InChIInChI=1S/C8H16O3/c1-3-4-5-6-7-11-8(9)10-2/h3-7H2,1-2H3
InChIKeyZMMHOYZEWJGLPA-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl methyl carbonate?
The IUPAC name of hexyl methyl carbonate (CID 6421217) is hexyl methyl carbonate.
What is the SMILES notation for hexyl methyl carbonate?
The canonical SMILES for hexyl methyl carbonate is CCCCCCOC(=O)OC.
What is the InChIKey of hexyl methyl carbonate?
The InChIKey is ZMMHOYZEWJGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-5-6-7-11-8(9)10-2/h3-7H2,1-2H3.
What are the key properties of hexyl methyl carbonate?
hexyl methyl carbonate has a molecular weight of 160.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl methyl carbonate is sourced from PubChem (CID 6421217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).