ethyl 3-hydroxy-3,7-dimethyloctanoate

C12H24O3 — CID 3020061

IUPACethyl 3-hydroxy-3,7-dimethyloctanoate
SMILESCCOC(=O)CC(C)(O)CCCC(C)C
InChIInChI=1S/C12H24O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h10,14H,5-9H2,1-4H3
InChIKeyQUSPFYJNPGLTDI-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds7

About ethyl 3-hydroxy-3,7-dimethyloctanoate

ethyl 3-hydroxy-3,7-dimethyloctanoate (PubChem CID 3020061) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-3,7-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3,7-dimethyloctanoate
PubChem CID3020061
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 3-hydroxy-3,7-dimethyloctanoate
SMILESCCOC(=O)CC(C)(O)CCCC(C)C
InChIInChI=1S/C12H24O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h10,14H,5-9H2,1-4H3
InChIKeyQUSPFYJNPGLTDI-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
4-methylpentyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66003374
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 3,6-dimethyl-3-(propylamino)heptanoate
CID 65235736
1-methoxy-2,6-dimethylheptan-2-ol
CID 83158619
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
CID 64527819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3,7-dimethyloctanoate?
The IUPAC name of ethyl 3-hydroxy-3,7-dimethyloctanoate (CID 3020061) is ethyl 3-hydroxy-3,7-dimethyloctanoate.
What is the SMILES notation for ethyl 3-hydroxy-3,7-dimethyloctanoate?
The canonical SMILES for ethyl 3-hydroxy-3,7-dimethyloctanoate is CCOC(=O)CC(C)(O)CCCC(C)C.
What is the InChIKey of ethyl 3-hydroxy-3,7-dimethyloctanoate?
The InChIKey is QUSPFYJNPGLTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h10,14H,5-9H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-3,7-dimethyloctanoate?
ethyl 3-hydroxy-3,7-dimethyloctanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3,7-dimethyloctanoate is sourced from PubChem (CID 3020061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).