butyl 3-methylhexanoate

C11H22O2 — CID 6429068

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

About butyl 3-methylhexanoate

butyl 3-methylhexanoate (PubChem CID 6429068) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is butyl 3-methylhexanoate.

Molecular Properties

Compound Namebutyl 3-methylhexanoate
PubChem CID6429068
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebutyl 3-methylhexanoate
SMILESCCCCOC(=O)CC(C)CCC
InChIInChI=1S/C11H22O2/c1-4-6-8-13-11(12)9-10(3)7-5-2/h10H,4-9H2,1-3H3
InChIKeyGTKBJPASOLCDLM-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 butyl 3-methylhexanoate?
The IUPAC name of butyl 3-methylhexanoate (CID 6429068) is butyl 3-methylhexanoate.
What is the SMILES notation for butyl 3-methylhexanoate?
The canonical SMILES for butyl 3-methylhexanoate is CCCCOC(=O)CC(C)CCC.
What is the InChIKey of butyl 3-methylhexanoate?
The InChIKey is GTKBJPASOLCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-8-13-11(12)9-10(3)7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of butyl 3-methylhexanoate?
butyl 3-methylhexanoate 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 butyl 3-methylhexanoate is sourced from PubChem (CID 6429068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).