methyl octyl carbonate

C10H20O3 — CID 6421218

IUPACmethyl octyl carbonate
SMILESCCCCCCCCOC(=O)OC
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-8-9-13-10(11)12-2/h3-9H2,1-2H3
InChIKeyMKSDSFWGKQOBHN-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.13
Rot. Bonds7

About methyl octyl carbonate

methyl octyl carbonate (PubChem CID 6421218) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl octyl carbonate.

Molecular Properties

Compound Namemethyl octyl carbonate
PubChem CID6421218
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namemethyl octyl carbonate
SMILESCCCCCCCCOC(=O)OC
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-8-9-13-10(11)12-2/h3-9H2,1-2H3
InChIKeyMKSDSFWGKQOBHN-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.13
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 methyl octyl carbonate?
The IUPAC name of methyl octyl carbonate (CID 6421218) is methyl octyl carbonate.
What is the SMILES notation for methyl octyl carbonate?
The canonical SMILES for methyl octyl carbonate is CCCCCCCCOC(=O)OC.
What is the InChIKey of methyl octyl carbonate?
The InChIKey is MKSDSFWGKQOBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-4-5-6-7-8-9-13-10(11)12-2/h3-9H2,1-2H3.
What are the key properties of methyl octyl carbonate?
methyl octyl carbonate has a molecular weight of 188.27 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octyl carbonate is sourced from PubChem (CID 6421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).