ethyl 6-hydroxy-4-methylhexanoate

C9H18O3 — CID 155978277

IUPACethyl 6-hydroxy-4-methylhexanoate
SMILESCCOC(=O)CCC(C)CCO
InChIInChI=1S/C9H18O3/c1-3-12-9(11)5-4-8(2)6-7-10/h8,10H,3-7H2,1-2H3
InChIKeyRXTHTZIPYPWQRA-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds6

About ethyl 6-hydroxy-4-methylhexanoate

ethyl 6-hydroxy-4-methylhexanoate (PubChem CID 155978277) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 6-hydroxy-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-4-methylhexanoate
PubChem CID155978277
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 6-hydroxy-4-methylhexanoate
SMILESCCOC(=O)CCC(C)CCO
InChIInChI=1S/C9H18O3/c1-3-12-9(11)5-4-8(2)6-7-10/h8,10H,3-7H2,1-2H3
InChIKeyRXTHTZIPYPWQRA-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-4-methylhexanoate?
The IUPAC name of ethyl 6-hydroxy-4-methylhexanoate (CID 155978277) is ethyl 6-hydroxy-4-methylhexanoate.
What is the SMILES notation for ethyl 6-hydroxy-4-methylhexanoate?
The canonical SMILES for ethyl 6-hydroxy-4-methylhexanoate is CCOC(=O)CCC(C)CCO.
What is the InChIKey of ethyl 6-hydroxy-4-methylhexanoate?
The InChIKey is RXTHTZIPYPWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-12-9(11)5-4-8(2)6-7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-4-methylhexanoate?
ethyl 6-hydroxy-4-methylhexanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-4-methylhexanoate is sourced from PubChem (CID 155978277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).