octyl 2-methylbutanoate

C13H26O2 — CID 520455

IUPACoctyl 2-methylbutanoate
SMILESCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyBCOJVEMHTBSAOE-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About octyl 2-methylbutanoate

octyl 2-methylbutanoate (PubChem CID 520455) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is octyl 2-methylbutanoate.

Molecular Properties

Compound Nameoctyl 2-methylbutanoate
PubChem CID520455
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameoctyl 2-methylbutanoate
SMILESCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyBCOJVEMHTBSAOE-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 octyl 2-methylbutanoate?
The IUPAC name of octyl 2-methylbutanoate (CID 520455) is octyl 2-methylbutanoate.
What is the SMILES notation for octyl 2-methylbutanoate?
The canonical SMILES for octyl 2-methylbutanoate is CCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of octyl 2-methylbutanoate?
The InChIKey is BCOJVEMHTBSAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3.
What are the key properties of octyl 2-methylbutanoate?
octyl 2-methylbutanoate 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 octyl 2-methylbutanoate is sourced from PubChem (CID 520455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).