ethyl 7-methyloctanoate

C11H22O2 — CID 22491478

IUPACethyl 7-methyloctanoate
SMILESCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h10H,4-9H2,1-3H3
InChIKeyGTXKNKBIKHPHOP-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds7

About ethyl 7-methyloctanoate

ethyl 7-methyloctanoate (PubChem CID 22491478) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl 7-methyloctanoate.

Molecular Properties

Compound Nameethyl 7-methyloctanoate
PubChem CID22491478
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl 7-methyloctanoate
SMILESCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h10H,4-9H2,1-3H3
InChIKeyGTXKNKBIKHPHOP-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 ethyl 7-methyloctanoate?
The IUPAC name of ethyl 7-methyloctanoate (CID 22491478) is ethyl 7-methyloctanoate.
What is the SMILES notation for ethyl 7-methyloctanoate?
The canonical SMILES for ethyl 7-methyloctanoate is CCOC(=O)CCCCCC(C)C.
What is the InChIKey of ethyl 7-methyloctanoate?
The InChIKey is GTXKNKBIKHPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 7-methyloctanoate?
ethyl 7-methyloctanoate 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 ethyl 7-methyloctanoate is sourced from PubChem (CID 22491478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).