methyl 2-ethyloctanoate

C11H22O2 — CID 528069

IUPACmethyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h10H,4-9H2,1-3H3
InChIKeyVYOMQQCTPYDDPL-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds7

About methyl 2-ethyloctanoate

methyl 2-ethyloctanoate (PubChem CID 528069) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl 2-ethyloctanoate.

Molecular Properties

Compound Namemethyl 2-ethyloctanoate
PubChem CID528069
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h10H,4-9H2,1-3H3
InChIKeyVYOMQQCTPYDDPL-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethyloctanoate?
The IUPAC name of methyl 2-ethyloctanoate (CID 528069) is methyl 2-ethyloctanoate.
What is the SMILES notation for methyl 2-ethyloctanoate?
The canonical SMILES for methyl 2-ethyloctanoate is CCCCCCC(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyloctanoate?
The InChIKey is VYOMQQCTPYDDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-ethyloctanoate?
methyl 2-ethyloctanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyloctanoate is sourced from PubChem (CID 528069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).