3-methylbutyl octanoate

C13H26O2 — CID 16255

IUPAC3-methylbutyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChIKeyXKWSWANXMRXDES-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About 3-methylbutyl octanoate

3-methylbutyl octanoate (PubChem CID 16255) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methylbutyl octanoate.

Molecular Properties

Compound Name3-methylbutyl octanoate
PubChem CID16255
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methylbutyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChIKeyXKWSWANXMRXDES-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 3-methylbutyl octanoate?
The IUPAC name of 3-methylbutyl octanoate (CID 16255) is 3-methylbutyl octanoate.
What is the SMILES notation for 3-methylbutyl octanoate?
The canonical SMILES for 3-methylbutyl octanoate is CCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl octanoate?
The InChIKey is XKWSWANXMRXDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 3-methylbutyl octanoate?
3-methylbutyl octanoate 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 3-methylbutyl octanoate is sourced from PubChem (CID 16255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).