ethyl 8-hydroxy-2,2-dimethyloctanoate

C12H24O3 — CID 154931182

IUPACethyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCCOC(=O)C(C)(C)CCCCCCO
InChIInChI=1S/C12H24O3/c1-4-15-11(14)12(2,3)9-7-5-6-8-10-13/h13H,4-10H2,1-3H3
InChIKeyRDBZMNVYUUJJJK-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds8

About ethyl 8-hydroxy-2,2-dimethyloctanoate

ethyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 154931182) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 8-hydroxy-2,2-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID154931182
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCCOC(=O)C(C)(C)CCCCCCO
InChIInChI=1S/C12H24O3/c1-4-15-11(14)12(2,3)9-7-5-6-8-10-13/h13H,4-10H2,1-3H3
InChIKeyRDBZMNVYUUJJJK-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
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 8-hydroxy-2,2-dimethyloctanoate?
The IUPAC name of ethyl 8-hydroxy-2,2-dimethyloctanoate (CID 154931182) is ethyl 8-hydroxy-2,2-dimethyloctanoate.
What is the SMILES notation for ethyl 8-hydroxy-2,2-dimethyloctanoate?
The canonical SMILES for ethyl 8-hydroxy-2,2-dimethyloctanoate is CCOC(=O)C(C)(C)CCCCCCO.
What is the InChIKey of ethyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is RDBZMNVYUUJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-15-11(14)12(2,3)9-7-5-6-8-10-13/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 8-hydroxy-2,2-dimethyloctanoate?
ethyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 154931182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).