methyl 3-hydroxy-3-methylhexanoate

C8H16O3 — CID 11788456

IUPACmethyl 3-hydroxy-3-methylhexanoate
SMILESCCCC(C)(O)CC(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-8(2,10)6-7(9)11-3/h10H,4-6H2,1-3H3
InChIKeyFKYICSCGGGIMDT-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.10
Rot. Bonds4

About methyl 3-hydroxy-3-methylhexanoate

methyl 3-hydroxy-3-methylhexanoate (PubChem CID 11788456) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methylhexanoate
PubChem CID11788456
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl 3-hydroxy-3-methylhexanoate
SMILESCCCC(C)(O)CC(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-8(2,10)6-7(9)11-3/h10H,4-6H2,1-3H3
InChIKeyFKYICSCGGGIMDT-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-methylhexanoate?
The IUPAC name of methyl 3-hydroxy-3-methylhexanoate (CID 11788456) is methyl 3-hydroxy-3-methylhexanoate.
What is the SMILES notation for methyl 3-hydroxy-3-methylhexanoate?
The canonical SMILES for methyl 3-hydroxy-3-methylhexanoate is CCCC(C)(O)CC(=O)OC.
What is the InChIKey of methyl 3-hydroxy-3-methylhexanoate?
The InChIKey is FKYICSCGGGIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-8(2,10)6-7(9)11-3/h10H,4-6H2,1-3H3.
What are the key properties of methyl 3-hydroxy-3-methylhexanoate?
methyl 3-hydroxy-3-methylhexanoate has a molecular weight of 160.21 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methylhexanoate is sourced from PubChem (CID 11788456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).