butyl 4-methyloctanoate

C13H26O2 — CID 91692809

IUPACbutyl 4-methyloctanoate
SMILESCCCCOC(=O)CCC(C)CCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-12(3)9-10-13(14)15-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyUKHQNVFHFJBYHL-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About butyl 4-methyloctanoate

butyl 4-methyloctanoate (PubChem CID 91692809) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is butyl 4-methyloctanoate.

Molecular Properties

Compound Namebutyl 4-methyloctanoate
PubChem CID91692809
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namebutyl 4-methyloctanoate
SMILESCCCCOC(=O)CCC(C)CCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-12(3)9-10-13(14)15-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyUKHQNVFHFJBYHL-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.94
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 butyl 4-methyloctanoate?
The IUPAC name of butyl 4-methyloctanoate (CID 91692809) is butyl 4-methyloctanoate.
What is the SMILES notation for butyl 4-methyloctanoate?
The canonical SMILES for butyl 4-methyloctanoate is CCCCOC(=O)CCC(C)CCCC.
What is the InChIKey of butyl 4-methyloctanoate?
The InChIKey is UKHQNVFHFJBYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-8-12(3)9-10-13(14)15-11-7-5-2/h12H,4-11H2,1-3H3.
What are the key properties of butyl 4-methyloctanoate?
butyl 4-methyloctanoate has a molecular weight of 214.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyloctanoate is sourced from PubChem (CID 91692809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).