methyl 4-methylhexanoate

C8H16O2 — CID 519893

IUPACmethyl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC
InChIInChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyOTOLBWRSIUFKOJ-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-methylhexanoate

methyl 4-methylhexanoate (PubChem CID 519893) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is methyl 4-methylhexanoate.

Molecular Properties

Compound Namemethyl 4-methylhexanoate
PubChem CID519893
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namemethyl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC
InChIInChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyOTOLBWRSIUFKOJ-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylhexanoate?
The IUPAC name of methyl 4-methylhexanoate (CID 519893) is methyl 4-methylhexanoate.
What is the SMILES notation for methyl 4-methylhexanoate?
The canonical SMILES for methyl 4-methylhexanoate is CCC(C)CCC(=O)OC.
What is the InChIKey of methyl 4-methylhexanoate?
The InChIKey is OTOLBWRSIUFKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-methylhexanoate?
methyl 4-methylhexanoate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylhexanoate is sourced from PubChem (CID 519893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).