ethyl 4-hydroxy-4-methylpentanoate

C8H16O3 — CID 12545389

IUPACethyl 4-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)O
InChIInChI=1S/C8H16O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
InChIKeyYYGFWCAEOXNPHC-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.10
Rot. Bonds4

About ethyl 4-hydroxy-4-methylpentanoate

ethyl 4-hydroxy-4-methylpentanoate (PubChem CID 12545389) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methylpentanoate
PubChem CID12545389
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Nameethyl 4-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)O
InChIInChI=1S/C8H16O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
InChIKeyYYGFWCAEOXNPHC-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 ethyl 4-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl 4-hydroxy-4-methylpentanoate (CID 12545389) is ethyl 4-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 4-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 4-hydroxy-4-methylpentanoate is CCOC(=O)CCC(C)(C)O.
What is the InChIKey of ethyl 4-hydroxy-4-methylpentanoate?
The InChIKey is YYGFWCAEOXNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-4-methylpentanoate?
ethyl 4-hydroxy-4-methylpentanoate 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 ethyl 4-hydroxy-4-methylpentanoate is sourced from PubChem (CID 12545389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).