ethyl 3-hydroxy-3-methyloctanoate

C11H22O3 — CID 3020787

IUPACethyl 3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)CC(=O)OCC
InChIInChI=1S/C11H22O3/c1-4-6-7-8-11(3,13)9-10(12)14-5-2/h13H,4-9H2,1-3H3
InChIKeyLCKZWDMZQOHLGB-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds7

About ethyl 3-hydroxy-3-methyloctanoate

ethyl 3-hydroxy-3-methyloctanoate (PubChem CID 3020787) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyloctanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyloctanoate
PubChem CID3020787
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl 3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)CC(=O)OCC
InChIInChI=1S/C11H22O3/c1-4-6-7-8-11(3,13)9-10(12)14-5-2/h13H,4-9H2,1-3H3
InChIKeyLCKZWDMZQOHLGB-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 3-hydroxy-3-methyloctanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyloctanoate (CID 3020787) is ethyl 3-hydroxy-3-methyloctanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyloctanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyloctanoate is CCCCCC(C)(O)CC(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-3-methyloctanoate?
The InChIKey is LCKZWDMZQOHLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-6-7-8-11(3,13)9-10(12)14-5-2/h13H,4-9H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-3-methyloctanoate?
ethyl 3-hydroxy-3-methyloctanoate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyloctanoate is sourced from PubChem (CID 3020787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).